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]+ 508.08013 203.0
[M+Na]+ 530.06207 215.1
[M-H]- 506.06557 214.1
[M+NH4]+ 525.10667 211.2
[M+K]+ 546.03601 200.0
[M+H-H2O]+ 490.07011 199.3
[M+HCOO]- 552.07105 216.0
[M+CH3COO]- 566.08670 213.5
[M+Na-2H]- 528.04752 203.0
[M]+ 507.07230 225.4
[M]- 507.07340 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.