CID 5275180

2-[[4-(2-chloro-4-methyl-phenyl)-5-(2-hydroxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-chloro-4-phenyl-phenyl)acetamide

Structural Information

Molecular Formula
C25H22Cl2N4O2S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C4=CC=CC=C4)Cl)CCO)Cl
InChI
InChI=1S/C25H22Cl2N4O2S/c1-16-7-10-22(20(27)13-16)31-23(11-12-32)29-30-25(31)34-15-24(33)28-21-9-8-18(14-19(21)26)17-5-3-2-4-6-17/h2-10,13-14,32H,11-12,15H2,1H3,(H,28,33)
InChIKey
KCKLBHUMCUDKDJ-UHFFFAOYSA-N
Compound name
2-[[4-(2-chloro-4-methylphenyl)-5-(2-hydroxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-phenylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.08405 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.09133 217.5
[M+Na]+ 535.07327 226.6
[M-H]- 511.07677 225.3
[M+NH4]+ 530.11787 222.9
[M+K]+ 551.04721 217.0
[M+H-H2O]+ 495.08131 207.3
[M+HCOO]- 557.08225 222.2
[M+CH3COO]- 571.09790 224.6
[M+Na-2H]- 533.05872 213.8
[M]+ 512.08350 224.6
[M]- 512.08460 224.6
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.