CID 1393303

477329-12-7

Structural Information

Molecular Formula
C22H18BrN5OS
SMILES
CC1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C22H18BrN5OS/c1-15-4-2-6-18(12-15)25-20(29)14-30-22-27-26-21(16-5-3-11-24-13-16)28(22)19-9-7-17(23)8-10-19/h2-13H,14H2,1H3,(H,25,29)
InChIKey
FZHONLORSPZYJB-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.04153 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.04881 194.6
[M+Na]+ 502.03075 200.8
[M+NH4]+ 497.07535 197.9
[M+K]+ 518.00469 198.7
[M-H]- 478.03425 199.3
[M+Na-2H]- 500.01620 202.0
[M]+ 479.04098 196.2
[M]- 479.04208 196.2
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.