CID 225705

2-(4-hydroxy-3-nitrobenzoyl)benzoic acid

Structural Information

Molecular Formula
C14H9NO6
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC(=C(C=C2)O)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H9NO6/c16-12-6-5-8(7-11(12)15(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7,16H,(H,18,19)
InChIKey
XWJQPRPADMOWSK-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-3-nitrobenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

287.043 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.05028 158.5
[M+Na]+ 310.03222 164.6
[M-H]- 286.03572 163.1
[M+NH4]+ 305.07682 171.2
[M+K]+ 326.00616 157.8
[M+H-H2O]+ 270.04026 155.7
[M+HCOO]- 332.04120 179.9
[M+CH3COO]- 346.05685 189.8
[M+Na-2H]- 308.01767 162.7
[M]+ 287.04245 156.7
[M]- 287.04355 156.7
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