CID 5184524

618441-44-4

Structural Information

Molecular Formula
C22H22BrClN4OS
SMILES
C1CCC(CC1)C2=NN=C(N2C3=CC(=CC=C3)Br)SCC(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H22BrClN4OS/c23-16-7-4-8-19(13-16)28-21(15-5-2-1-3-6-15)26-27-22(28)30-14-20(29)25-18-11-9-17(24)10-12-18/h4,7-13,15H,1-3,5-6,14H2,(H,25,29)
InChIKey
JIVICMMJVXUPLO-UHFFFAOYSA-N
Compound name
2-[[4-(3-bromophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.03864 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.04592 199.5
[M+Na]+ 527.02786 209.0
[M-H]- 503.03136 210.1
[M+NH4]+ 522.07246 209.3
[M+K]+ 543.00180 194.0
[M+H-H2O]+ 487.03590 196.5
[M+HCOO]- 549.03684 206.2
[M+CH3COO]- 563.05249 209.1
[M+Na-2H]- 525.01331 198.7
[M]+ 504.03809 218.5
[M]- 504.03919 218.5
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.