PubChemLite - Acetic acid, [[5-(2-pyridinyl)-1,3,4-thiadiazol-2-yl]thio]-, [(2e)-3-(3-chlorophenyl)-4-phenyl-2(3h)-thiazolylidene]hydrazide (C24H17ClN6OS3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CS/C(=N/NC(=O)CSC3=NN=C(S3)C4=CC=CC=N4)/N2C5=CC(=CC=C5)Cl

InChI

InChI=1S/C24H17ClN6OS3/c25-17-9-6-10-18(13-17)31-20(16-7-2-1-3-8-16)14-33-23(31)29-27-21(32)15-34-24-30-28-22(35-24)19-11-4-5-12-26-19/h1-14H,15H2,(H,27,32)/b29-23+

InChIKey

YJEUZPCQDMWPBT-BYNJWEBRSA-N

Compound name

N-[(E)-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	537.03871	216.2
[M+Na]+	559.02065	228.9
[M-H]-	535.02415	229.2
[M+NH4]+	554.06525	222.7
[M+K]+	574.99459	218.0
[M+H-H2O]+	519.02869	208.7
[M+HCOO]-	581.02963	223.2
[M+CH3COO]-	595.04528	224.6
[M+Na-2H]-	557.00610	215.8
[M]+	536.03088	222.7
[M]-	536.03198	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.03871

216.2

[M+Na]+

559.02065

228.9

[M-H]-

535.02415

229.2

[M+NH4]+

554.06525

222.7

[M+K]+

574.99459

218.0

[M+H-H2O]+

519.02869

208.7

[M+HCOO]-

581.02963

223.2

[M+CH3COO]-

595.04528

224.6

[M+Na-2H]-

557.00610

215.8

[M]+

536.03088

222.7

[M]-

536.03198

222.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Acetic acid, [[5-(2-pyridinyl)-1,3,4-thiadiazol-2-yl]thio]-, [(2e)-3-(3-chlorophenyl)-4-phenyl-2(3h)-thiazolylidene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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