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]+ 381.053976 185.1
[M+Na]+ 403.035918 196.9
[M-H]- 379.039424 194.8
[M+NH4]+ 398.080523 196.4
[M+K]+ 419.009858 191.5
[M+H-H2O]+ 363.043960 177.3
[M+HCOO]- 425.044901 203.3
[M+CH3COO]- 439.060551 196.6
[M+Na-2H]- 401.021366 188.4
[M]+ 380.04615142 191.6
[M]- 380.04724858 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