CID 1544148

477329-14-9

Structural Information

Molecular Formula
C23H20BrN5OS
SMILES
CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4)C
InChI
InChI=1S/C23H20BrN5OS/c1-15-5-3-7-20(16(15)2)26-21(30)14-31-23-28-27-22(17-6-4-12-25-13-17)29(23)19-10-8-18(24)9-11-19/h3-13H,14H2,1-2H3,(H,26,30)
InChIKey
RJANPIGFGNFQTP-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.0572 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.06448 199.6
[M+Na]+ 516.04642 205.8
[M+NH4]+ 511.09102 202.7
[M+K]+ 532.02036 203.7
[M-H]- 492.04992 204.3
[M+Na-2H]- 514.03187 206.5
[M]+ 493.05665 201.2
[M]- 493.05775 201.2
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.