CID 3865246

573707-38-7

Structural Information

Molecular Formula
C18H16N4O3S
SMILES
C=CCN1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)O)O)C3=CC=NC=C3
InChI
InChI=1S/C18H16N4O3S/c1-2-9-22-17(12-5-7-19-8-6-12)20-21-18(22)26-11-16(25)13-3-4-14(23)15(24)10-13/h2-8,10,23-24H,1,9,11H2
InChIKey
AWXXEKSGPLGXPY-UHFFFAOYSA-N
Compound name
1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.0943 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10158 185.3
[M+Na]+ 391.08352 194.5
[M-H]- 367.08702 188.4
[M+NH4]+ 386.12812 193.2
[M+K]+ 407.05746 187.0
[M+H-H2O]+ 351.09156 175.9
[M+HCOO]- 413.09250 197.4
[M+CH3COO]- 427.10815 194.1
[M+Na-2H]- 389.06897 183.6
[M]+ 368.09375 188.4
[M]- 368.09485 188.4
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.