CID 5102245

540498-59-7

Structural Information

Molecular Formula
C26H26ClN5OS
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C(C=CC(=C3)C)C)CNC4=CC(=CC=C4)Cl
InChI
InChI=1S/C26H26ClN5OS/c1-17-8-11-21(12-9-17)29-25(33)16-34-26-31-30-24(15-28-22-6-4-5-20(27)14-22)32(26)23-13-18(2)7-10-19(23)3/h4-14,28H,15-16H2,1-3H3,(H,29,33)
InChIKey
ZSMGQPBGWXPNIE-UHFFFAOYSA-N
Compound name
2-[[5-[(3-chloroanilino)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.15466 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.16194 219.0
[M+Na]+ 514.14388 227.4
[M-H]- 490.14738 228.5
[M+NH4]+ 509.18848 225.0
[M+K]+ 530.11782 217.8
[M+H-H2O]+ 474.15192 207.7
[M+HCOO]- 536.15286 230.6
[M+CH3COO]- 550.16851 226.5
[M+Na-2H]- 512.12933 216.3
[M]+ 491.15411 224.9
[M]- 491.15521 224.9
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.