CID 19821419

2-amino-3-formylbenzoic acid

Structural Information

Molecular Formula
C8H7NO3
SMILES
C1=CC(=C(C(=C1)C(=O)O)N)C=O
InChI
InChI=1S/C8H7NO3/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-4H,9H2,(H,11,12)
InChIKey
VENQUFMWOGHOCF-UHFFFAOYSA-N
Compound name
2-amino-3-formylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

165.04259 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.049866 130.8
[M+Na]+ 188.031808 139.4
[M-H]- 164.035314 133.4
[M+NH4]+ 183.076413 150.3
[M+K]+ 204.005748 137.3
[M+H-H2O]+ 148.039850 125.4
[M+HCOO]- 210.040791 154.6
[M+CH3COO]- 224.056441 177.5
[M+Na-2H]- 186.017256 135.6
[M]+ 165.04204142 129.7
[M]- 165.04313858 129.7
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