CID 3719769

539809-23-9

Structural Information

Molecular Formula
C24H21ClN4O2S
SMILES
COC1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H21ClN4O2S/c1-31-21-13-11-19(12-14-21)26-15-23-27-28-24(29(23)20-5-3-2-4-6-20)32-16-22(30)17-7-9-18(25)10-8-17/h2-14,26H,15-16H2,1H3
InChIKey
RGLUVZZRJHMXIF-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.10736 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.11464 208.4
[M+Na]+ 487.09658 216.6
[M-H]- 463.10008 217.6
[M+NH4]+ 482.14118 215.1
[M+K]+ 503.07052 208.1
[M+H-H2O]+ 447.10462 197.1
[M+HCOO]- 509.10556 219.9
[M+CH3COO]- 523.12121 216.6
[M+Na-2H]- 485.08203 207.3
[M]+ 464.10681 214.7
[M]- 464.10791 214.7
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.