PubChemLite - 477330-53-3 (C23H17Cl2FN4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=C(C=C3)F)Cl)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C23H17Cl2FN4OS/c1-14-2-9-18(10-3-14)30-22(15-4-6-16(24)7-5-15)28-29-23(30)32-13-21(31)27-17-8-11-20(26)19(25)12-17/h2-12H,13H2,1H3,(H,27,31)

InChIKey

YKKMHKMNXHLMCB-UHFFFAOYSA-N

Compound name

N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-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]+	487.05568	209.9
[M+Na]+	509.03762	220.8
[M-H]-	485.04112	217.8
[M+NH4]+	504.08222	217.0
[M+K]+	525.01156	210.8
[M+H-H2O]+	469.04566	198.6
[M+HCOO]-	531.04660	215.4
[M+CH3COO]-	545.06225	218.0
[M+Na-2H]-	507.02307	206.4
[M]+	486.04785	215.9
[M]-	486.04895	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.05568

209.9

[M+Na]+

509.03762

220.8

[M-H]-

485.04112

217.8

[M+NH4]+

504.08222

217.0

[M+K]+

525.01156

210.8

[M+H-H2O]+

469.04566

198.6

[M+HCOO]-

531.04660

215.4

[M+CH3COO]-

545.06225

218.0

[M+Na-2H]-

507.02307

206.4

[M]+

486.04785

215.9

[M]-

486.04895

215.9

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

477330-53-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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