CID 3808877

2-({4-allyl-5-[(3,4-dichloroanilino)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-(3-chloro-2-methylphenyl)acetamide

Structural Information

Molecular Formula
C21H20Cl3N5OS
SMILES
CC1=C(C=CC=C1Cl)NC(=O)CSC2=NN=C(N2CC=C)CNC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H20Cl3N5OS/c1-3-9-29-19(11-25-14-7-8-16(23)17(24)10-14)27-28-21(29)31-12-20(30)26-18-6-4-5-15(22)13(18)2/h3-8,10,25H,1,9,11-12H2,2H3,(H,26,30)
InChIKey
RYOMDYCEVSIJNF-UHFFFAOYSA-N
Compound name
N-(3-chloro-2-methylphenyl)-2-[[5-[(3,4-dichloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.0454 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.05268 212.9
[M+Na]+ 518.03462 222.0
[M-H]- 494.03812 217.6
[M+NH4]+ 513.07922 220.0
[M+K]+ 534.00856 212.6
[M+H-H2O]+ 478.04266 203.8
[M+HCOO]- 540.04360 214.4
[M+CH3COO]- 554.05925 219.6
[M+Na-2H]- 516.02007 208.3
[M]+ 495.04485 219.8
[M]- 495.04595 219.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.