CID 118815973

477331-52-5

Structural Information

Molecular Formula
C25H20ClN5O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2S/C=C/C(=O)NC3=CC=C(C=C3)C(=O)N)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H20ClN5O2S/c1-16-2-12-21(13-3-16)31-24(18-4-8-19(26)9-5-18)29-30-25(31)34-15-14-22(32)28-20-10-6-17(7-11-20)23(27)33/h2-15H,1H3,(H2,27,33)(H,28,32)/b15-14+
InChIKey
VWLNTVZXEQKLLW-CCEZHUSRSA-N
Compound name
4-[[(E)-3-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-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

489.10263 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.10991 215.5
[M+Na]+ 512.09185 230.0
[M+NH4]+ 507.13645 220.9
[M+K]+ 528.06579 221.6
[M-H]- 488.09535 222.2
[M+Na-2H]- 510.07730 224.8
[M]+ 489.10208 220.1
[M]- 489.10318 220.1
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.