CID 1417840

477329-27-4

Structural Information

Molecular Formula
C24H22BrN5OS
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)C
InChI
InChI=1S/C24H22BrN5OS/c1-15-12-16(2)22(17(3)13-15)27-21(31)14-32-24-29-28-23(18-8-10-26-11-9-18)30(24)20-6-4-19(25)5-7-20/h4-13H,14H2,1-3H3,(H,27,31)
InChIKey
ZRUFBLRQXLQHKW-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.07285 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.080126 203.0
[M+Na]+ 530.062068 215.1
[M-H]- 506.065574 214.1
[M+NH4]+ 525.106673 211.2
[M+K]+ 546.036008 200.0
[M+H-H2O]+ 490.070110 199.3
[M+HCOO]- 552.071051 216.0
[M+CH3COO]- 566.086701 213.5
[M+Na-2H]- 528.047516 203.0
[M]+ 507.07230142 225.4
[M]- 507.07339858 225.4
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.