540498-36-0 (C22H23Cl2N5OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CSC2=NN=C(N2CC=C)CNC3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C22H23Cl2N5OS/c1-4-10-29-19(12-25-16-8-9-17(23)18(24)11-16)27-28-22(29)31-13-20(30)26-21-14(2)6-5-7-15(21)3/h4-9,11,25H,1,10,12-13H2,2-3H3,(H,26,30)

InChIKey

OZXFJQUARSHFSW-UHFFFAOYSA-N

Compound name

2-[[5-[(3,4-dichloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)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]+	476.107316	212.7
[M+Na]+	498.089258	221.8
[M-H]-	474.092764	218.6
[M+NH4]+	493.133863	220.4
[M+K]+	514.063198	212.1
[M+H-H2O]+	458.097300	203.1
[M+HCOO]-	520.098241	219.3
[M+CH3COO]-	534.113891	237.7
[M+Na-2H]-	496.074706	208.5
[M]+	475.09949142	219.9
[M]-	475.10058858	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.107316

212.7

[M+Na]+

498.089258

221.8

[M-H]-

474.092764

218.6

[M+NH4]+

493.133863

220.4

[M+K]+

514.063198

212.1

[M+H-H2O]+

458.097300

203.1

[M+HCOO]-

520.098241

219.3

[M+CH3COO]-

534.113891

237.7

[M+Na-2H]-

496.074706

208.5

[M]+

475.09949142

219.9

[M]-

475.10058858

219.9

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

540498-36-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe