CID 1890088

761409-60-3

Structural Information

Molecular Formula
C24H22BrN5OS
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4)C
InChI
InChI=1S/C24H22BrN5OS/c1-15-11-16(2)22(17(3)12-15)27-21(31)14-32-24-29-28-23(18-5-4-10-26-13-18)30(24)20-8-6-19(25)7-9-20/h4-13H,14H2,1-3H3,(H,27,31)
InChIKey
ZDVNVKWNQNLTKF-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-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 204.6
[M+Na]+ 530.06207 210.9
[M+NH4]+ 525.10667 207.5
[M+K]+ 546.03601 208.7
[M-H]- 506.06557 209.3
[M+Na-2H]- 528.04752 211.0
[M]+ 507.07230 206.2
[M]- 507.07340 206.2
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.