CID 1984977

575466-45-4

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 198.0
[M+Na]+ 461.04455 208.1
[M-H]- 437.04805 204.4
[M+NH4]+ 456.08915 203.6
[M+K]+ 477.01849 199.3
[M+H-H2O]+ 421.05259 187.9
[M+HCOO]- 483.05353 205.5
[M+CH3COO]- 497.06918 206.2
[M+Na-2H]- 459.03000 196.4
[M]+ 438.05478 202.6
[M]- 438.05588 202.6
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.