CID 135409140

Nsc659390

Structural Information

Molecular Formula
C19H12N2O5S
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)/C=N/C3=NC(=CS3)C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C19H12N2O5S/c22-14-6-5-10(7-15(14)23)13-9-27-19(21-13)20-8-12-17(24)11-3-1-2-4-16(11)26-18(12)25/h1-9,22-24H/b20-8+
InChIKey
OICQCYAJQJUCLI-DNTJNYDQSA-N
Compound name
3-[(E)-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

380.0467 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.05398 185.1
[M+Na]+ 403.03592 196.9
[M-H]- 379.03942 194.8
[M+NH4]+ 398.08052 196.4
[M+K]+ 419.00986 191.5
[M+H-H2O]+ 363.04396 177.3
[M+HCOO]- 425.04490 203.3
[M+CH3COO]- 439.06055 196.6
[M+Na-2H]- 401.02137 188.4
[M]+ 380.04615 191.6
[M]- 380.04725 191.6
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

patents stripe