CID 1558052

477330-61-3

Structural Information

Molecular Formula
C23H18BrClN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)Br)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H18BrClN4OS/c1-15-2-12-20(13-3-15)29-22(16-4-8-18(25)9-5-16)27-28-23(29)31-14-21(30)26-19-10-6-17(24)7-11-19/h2-13H,14H2,1H3,(H,26,30)
InChIKey
ZSZQIQQCSXKRGM-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-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

512.0073 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.01458 201.0
[M+Na]+ 534.99652 213.6
[M-H]- 511.00002 212.9
[M+NH4]+ 530.04112 210.9
[M+K]+ 550.97046 197.9
[M+H-H2O]+ 495.00456 198.0
[M+HCOO]- 557.00550 211.2
[M+CH3COO]- 571.02115 212.0
[M+Na-2H]- 532.98197 201.7
[M]+ 512.00675 224.4
[M]- 512.00785 224.4
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.