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 202.1
[M+Na]+ 546.02062 206.9
[M+NH4]+ 541.06522 203.9
[M+K]+ 561.99456 206.3
[M-H]- 522.02412 205.6
[M+Na-2H]- 544.00607 208.4
[M]+ 523.03085 202.9
[M]- 523.03195 202.9
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.