CID 118815972

477330-09-9

Structural Information

Molecular Formula
C23H17BrN6O2S
SMILES
C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)S/C=C/C(=O)NC4=CC=C(C=C4)C(=O)N
InChI
InChI=1S/C23H17BrN6O2S/c24-17-5-9-19(10-6-17)30-22(16-2-1-12-26-14-16)28-29-23(30)33-13-11-20(31)27-18-7-3-15(4-8-18)21(25)32/h1-14H,(H2,25,32)(H,27,31)/b13-11+
InChIKey
QLSFKVKFBLYBBM-ACCUITESSA-N
Compound name
4-[[(E)-3-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.03174 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.03902 201.5
[M+Na]+ 543.02096 205.4
[M+NH4]+ 538.06556 203.0
[M+K]+ 558.99490 204.9
[M-H]- 519.02446 205.3
[M+Na-2H]- 541.00641 207.5
[M]+ 520.03119 202.2
[M]- 520.03229 202.2
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.