PubChemLite - 575458-89-8 (C24H21N5O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)C5=CC=CO5

InChI

InChI=1S/C24H21N5O2S2/c1-3-29-22(19-5-4-12-31-19)27-28-24(29)32-14-21(30)25-17-9-7-16(8-10-17)23-26-18-11-6-15(2)13-20(18)33-23/h4-13H,3,14H2,1-2H3,(H,25,30)

InChIKey

QRYRHLPHANFOSM-UHFFFAOYSA-N

Compound name

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]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]+	476.12096	209.2
[M+Na]+	498.10290	222.8
[M-H]-	474.10640	222.1
[M+NH4]+	493.14750	219.0
[M+K]+	514.07684	216.6
[M+H-H2O]+	458.11094	203.2
[M+HCOO]-	520.11188	223.8
[M+CH3COO]-	534.12753	219.9
[M+Na-2H]-	496.08835	205.5
[M]+	475.11313	220.2
[M]-	475.11423	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.12096

209.2

[M+Na]+

498.10290

222.8

[M-H]-

474.10640

222.1

[M+NH4]+

493.14750

219.0

[M+K]+

514.07684

216.6

[M+H-H2O]+

458.11094

203.2

[M+HCOO]-

520.11188

223.8

[M+CH3COO]-

534.12753

219.9

[M+Na-2H]-

496.08835

205.5

[M]+

475.11313

220.2

[M]-

475.11423

220.2

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

575458-89-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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