CID 1517020

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

Structural Information

Molecular Formula
C21H21Cl2N5OS
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)CNC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H21Cl2N5OS/c1-3-10-28-19(12-24-16-8-9-17(22)18(23)11-16)26-27-21(28)30-13-20(29)25-15-6-4-14(2)5-7-15/h3-9,11,24H,1,10,12-13H2,2H3,(H,25,29)
InChIKey
XNBIEKCOXJFRTJ-UHFFFAOYSA-N
Compound name
2-[[5-[(3,4-dichloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.08438 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.09166 207.6
[M+Na]+ 484.07360 216.4
[M-H]- 460.07710 213.3
[M+NH4]+ 479.11820 215.7
[M+K]+ 500.04754 206.9
[M+H-H2O]+ 444.08164 197.9
[M+HCOO]- 506.08258 214.6
[M+CH3COO]- 520.09823 215.3
[M+Na-2H]- 482.05905 204.7
[M]+ 461.08383 214.1
[M]- 461.08493 214.1
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.