CID 16073617

Chembl385053

Structural Information

Molecular Formula
C24H23ClN4OS
SMILES
CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)C)Cl)C
InChI
InChI=1S/C24H23ClN4OS/c1-4-17-10-12-22(19-8-6-5-7-18(17)19)29-16(3)27-28-24(29)31-14-23(30)26-21-11-9-15(2)13-20(21)25/h5-13H,4,14H2,1-3H3,(H,26,30)
InChIKey
MNEGIMFYLSZWLD-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-methylphenyl)-2-[[4-(4-ethylnaphthalen-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.1281 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.13538 209.1
[M+Na]+ 473.11732 220.4
[M-H]- 449.12082 216.9
[M+NH4]+ 468.16192 218.7
[M+K]+ 489.09126 211.1
[M+H-H2O]+ 433.12536 199.2
[M+HCOO]- 495.12630 220.1
[M+CH3COO]- 509.14195 218.2
[M+Na-2H]- 471.10277 207.8
[M]+ 450.12755 217.7
[M]- 450.12865 217.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.