CID 3789178

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

Structural Information

Molecular Formula
C22H24ClN5OS
SMILES
CC1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC=C)CNC3=C(C(=CC=C3)Cl)C
InChI
InChI=1S/C22H24ClN5OS/c1-4-12-28-20(13-24-19-11-7-9-17(23)16(19)3)26-27-22(28)30-14-21(29)25-18-10-6-5-8-15(18)2/h4-11,24H,1,12-14H2,2-3H3,(H,25,29)
InChIKey
ATTPWVCDOBYQCR-UHFFFAOYSA-N
Compound name
2-[[5-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.139 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.14628 206.5
[M+Na]+ 464.12822 214.9
[M-H]- 440.13172 212.9
[M+NH4]+ 459.17282 214.9
[M+K]+ 480.10216 205.7
[M+H-H2O]+ 424.13626 196.4
[M+HCOO]- 486.13720 218.4
[M+CH3COO]- 500.15285 232.9
[M+Na-2H]- 462.11367 203.9
[M]+ 441.13845 212.4
[M]- 441.13955 212.4
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.