CID 232754

6326-53-0

Structural Information

Molecular Formula
C14H12N2O6
SMILES
C1=C(C(=CC(=C1O)N)C(=O)O)C2=CC(=C(C=C2C(=O)O)N)O
InChI
InChI=1S/C14H12N2O6/c15-9-1-7(13(19)20)5(3-11(9)17)6-4-12(18)10(16)2-8(6)14(21)22/h1-4,17-18H,15-16H2,(H,19,20)(H,21,22)
InChIKey
WOHMDLCTSDBBPM-UHFFFAOYSA-N
Compound name
5-amino-2-(4-amino-2-carboxy-5-hydroxyphenyl)-4-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.06955 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.076826 166.4
[M+Na]+ 327.058768 173.9
[M-H]- 303.062274 168.3
[M+NH4]+ 322.103373 177.6
[M+K]+ 343.032708 170.6
[M+H-H2O]+ 287.066810 159.3
[M+HCOO]- 349.067751 184.7
[M+CH3COO]- 363.083401 204.0
[M+Na-2H]- 325.044216 164.6
[M]+ 304.06900142 163.0
[M]- 304.07009858 163.0
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

No patent data available for this compound.