CID 1298808

477329-64-9

Structural Information

Molecular Formula
C23H18BrN5O3S
SMILES
COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C23H18BrN5O3S/c1-32-22(31)15-4-8-18(9-5-15)26-20(30)14-33-23-28-27-21(16-3-2-12-25-13-16)29(23)19-10-6-17(24)7-11-19/h2-13H,14H2,1H3,(H,26,30)
InChIKey
IXADKDLDWDSSHI-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.0314 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.03868 201.1
[M+Na]+ 546.02062 211.2
[M-H]- 522.02412 211.8
[M+NH4]+ 541.06522 207.7
[M+K]+ 561.99456 197.8
[M+H-H2O]+ 506.02866 197.3
[M+HCOO]- 568.02960 214.1
[M+CH3COO]- 582.04525 211.0
[M+Na-2H]- 544.00607 202.7
[M]+ 523.03085 223.5
[M]- 523.03195 223.5
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.