CID 3596603

618441-53-5

Structural Information

Molecular Formula
C28H30ClN5OS2
SMILES
CC1=C(C=CC=C1Cl)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CSCN(C4=CC=CC=C4)C(C)C
InChI
InChI=1S/C28H30ClN5OS2/c1-20(2)33(22-11-6-4-7-12-22)19-36-17-26-31-32-28(34(26)23-13-8-5-9-14-23)37-18-27(35)30-25-16-10-15-24(29)21(25)3/h4-16,20H,17-19H2,1-3H3,(H,30,35)
InChIKey
TYNNBJZJGLVECX-UHFFFAOYSA-N
Compound name
N-(3-chloro-2-methylphenyl)-2-[[4-phenyl-5-[(N-propan-2-ylanilino)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.158 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.16528 226.1
[M+Na]+ 574.14722 232.0
[M-H]- 550.15072 235.7
[M+NH4]+ 569.19182 230.3
[M+K]+ 590.12116 223.1
[M+H-H2O]+ 534.15526 215.6
[M+HCOO]- 596.15620 231.7
[M+CH3COO]- 610.17185 232.1
[M+Na-2H]- 572.13267 222.5
[M]+ 551.15745 233.4
[M]- 551.15855 233.4
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.