CID 1885960

476484-49-8

Structural Information

Molecular Formula
C25H22Cl2N4O2S
SMILES
CC1=CC(=C(C(=C1)Cl)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OC)C
InChI
InChI=1S/C25H22Cl2N4O2S/c1-15-12-16(2)23(21(27)13-15)28-22(32)14-34-25-30-29-24(17-4-10-20(33-3)11-5-17)31(25)19-8-6-18(26)7-9-19/h4-13H,14H2,1-3H3,(H,28,32)
InChIKey
KEUNKYZDTPUANI-UHFFFAOYSA-N
Compound name
N-(2-chloro-4,6-dimethylphenyl)-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.08405 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.09133 223.5
[M+Na]+ 535.07327 241.0
[M+NH4]+ 530.11787 230.3
[M+K]+ 551.04721 230.5
[M-H]- 511.07677 230.7
[M+Na-2H]- 533.05872 232.8
[M]+ 512.08350 229.3
[M]- 512.08460 229.3
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.