CID 1985814

618880-40-3

Structural Information

Molecular Formula
C23H19ClN4O3S
SMILES
COC1=CC(=C(C=C1)OC)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChI
InChI=1S/C23H19ClN4O3S/c1-30-18-7-8-21(31-2)19(13-18)20(29)14-32-23-27-26-22(15-9-11-25-12-10-15)28(23)17-5-3-16(24)4-6-17/h3-13H,14H2,1-2H3
InChIKey
VRMCGXFDAKPZAY-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.08664 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.09392 207.8
[M+Na]+ 489.07586 217.8
[M-H]- 465.07936 216.3
[M+NH4]+ 484.12046 213.5
[M+K]+ 505.04980 210.1
[M+H-H2O]+ 449.08390 196.2
[M+HCOO]- 511.08484 217.3
[M+CH3COO]- 525.10049 216.3
[M+Na-2H]- 487.06131 205.5
[M]+ 466.08609 216.3
[M]- 466.08719 216.3
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.