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 200.2
[M+Na]+ 543.02096 209.9
[M-H]- 519.02446 210.5
[M+NH4]+ 538.06556 206.4
[M+K]+ 558.99490 194.8
[M+H-H2O]+ 503.02900 196.2
[M+HCOO]- 565.02994 213.6
[M+CH3COO]- 579.04559 209.6
[M+Na-2H]- 541.00641 201.9
[M]+ 520.03119 219.4
[M]- 520.03229 219.4
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.