CID 1586092

332947-96-3

Structural Information

Molecular Formula
C24H20Cl2N4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C(=CC=C3)Cl)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H20Cl2N4OS/c1-15-6-12-19(13-7-15)30-23(17-8-10-18(25)11-9-17)28-29-24(30)32-14-22(31)27-21-5-3-4-20(26)16(21)2/h3-13H,14H2,1-2H3,(H,27,31)
InChIKey
BDLMUUBDUBLLTG-UHFFFAOYSA-N
Compound name
N-(3-chloro-2-methylphenyl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.0735 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.08078 212.6
[M+Na]+ 505.06272 223.0
[M-H]- 481.06622 221.7
[M+NH4]+ 500.10732 219.9
[M+K]+ 521.03666 213.3
[M+H-H2O]+ 465.07076 202.0
[M+HCOO]- 527.07170 218.7
[M+CH3COO]- 541.08735 220.7
[M+Na-2H]- 503.04817 209.0
[M]+ 482.07295 219.6
[M]- 482.07405 219.6
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.