CID 72912

4-aminophthalic acid

Structural Information

Molecular Formula
C8H7NO4
SMILES
C1=CC(=C(C=C1N)C(=O)O)C(=O)O
InChI
InChI=1S/C8H7NO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
InChIKey
OXSANYRLJHSQEP-UHFFFAOYSA-N
Compound name
4-aminophthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

2502
Patents

181.0375 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04478 134.5
[M+Na]+ 204.02672 142.2
[M-H]- 180.03022 135.7
[M+NH4]+ 199.07132 152.4
[M+K]+ 220.00066 140.4
[M+H-H2O]+ 164.03476 129.1
[M+HCOO]- 226.03570 156.0
[M+CH3COO]- 240.05135 178.3
[M+Na-2H]- 202.01217 137.5
[M]+ 181.03695 132.3
[M]- 181.03805 132.3
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