CID 54691343

3-amino-4,7-dihydroxycoumarin

Structural Information

Molecular Formula
C9H7NO4
SMILES
C1=CC2=C(C=C1O)OC(=O)C(=C2O)N
InChI
InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2
InChIKey
QVNNPTBCHMRANE-UHFFFAOYSA-N
Compound name
3-amino-4,7-dihydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

21
Patents

193.0375 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.044776 135.1
[M+Na]+ 216.026718 146.1
[M-H]- 192.030224 138.8
[M+NH4]+ 211.071323 153.2
[M+K]+ 232.000658 144.0
[M+H-H2O]+ 176.034760 129.7
[M+HCOO]- 238.035701 157.0
[M+CH3COO]- 252.051351 180.8
[M+Na-2H]- 214.012166 143.1
[M]+ 193.03695142 135.8
[M]- 193.03804858 135.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe