CID 1984977

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone

Structural Information

Molecular Formula
C21H15ClN4O3S
SMILES
C1=CC(=CC=C1N2C(=NN=C2SCC(=O)C3=CC(=C(C=C3)O)O)C4=CC=NC=C4)Cl
InChI
InChI=1S/C21H15ClN4O3S/c22-15-2-4-16(5-3-15)26-20(13-7-9-23-10-8-13)24-25-21(26)30-12-19(29)14-1-6-17(27)18(28)11-14/h1-11,27-28H,12H2
InChIKey
XPVYWAPJBOLDNP-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.05533 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.06261 200.9
[M+Na]+ 461.04455 217.6
[M+NH4]+ 456.08915 206.8
[M+K]+ 477.01849 209.7
[M-H]- 437.04805 206.0
[M+Na-2H]- 459.03000 210.4
[M]+ 438.05478 205.5
[M]- 438.05588 205.5
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.