CID 1990256

578700-95-5

Structural Information

Molecular Formula
C17H15N3O4S
SMILES
C=CCN1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)O)O)C3=CC=CO3
InChI
InChI=1S/C17H15N3O4S/c1-2-7-20-16(15-4-3-8-24-15)18-19-17(20)25-10-14(23)11-5-6-12(21)13(22)9-11/h2-6,8-9,21-22H,1,7,10H2
InChIKey
BFXHMFFZKPAUQA-UHFFFAOYSA-N
Compound name
1-(3,4-dihydroxyphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.07834 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.08562 181.1
[M+Na]+ 380.06756 191.7
[M-H]- 356.07106 187.4
[M+NH4]+ 375.11216 191.8
[M+K]+ 396.04150 186.9
[M+H-H2O]+ 340.07560 173.7
[M+HCOO]- 402.07654 196.7
[M+CH3COO]- 416.09219 192.0
[M+Na-2H]- 378.05301 178.5
[M]+ 357.07779 187.9
[M]- 357.07889 187.9
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.