CID 1156459

Chembl213502

Structural Information

Molecular Formula
C24H21ClN4O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3Cl)COC4=CC=CC=C4
InChI
InChI=1S/C24H21ClN4O2S/c1-17-11-13-18(14-12-17)29-22(15-31-19-7-3-2-4-8-19)27-28-24(29)32-16-23(30)26-21-10-6-5-9-20(21)25/h2-14H,15-16H2,1H3,(H,26,30)
InChIKey
UTOFGPNFPWNCLS-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.10736 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.11464 208.7
[M+Na]+ 487.09658 217.1
[M-H]- 463.10008 218.0
[M+NH4]+ 482.14118 215.6
[M+K]+ 503.07052 208.6
[M+H-H2O]+ 447.10462 197.5
[M+HCOO]- 509.10556 220.3
[M+CH3COO]- 523.12121 217.0
[M+Na-2H]- 485.08203 207.6
[M]+ 464.10681 215.0
[M]- 464.10791 215.0
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.