CID 4075

5-aminosalicylic acid

Structural Information

Molecular Formula
C7H7NO3
SMILES
C1=CC(=C(C=C1N)C(=O)O)O
InChI
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
InChIKey
KBOPZPXVLCULAV-UHFFFAOYSA-N
Compound name
5-amino-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

5098
References

72690
Patents

153.04259 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04987 128.2
[M+Na]+ 176.03181 136.5
[M-H]- 152.03531 129.5
[M+NH4]+ 171.07641 147.6
[M+K]+ 192.00575 134.4
[M+H-H2O]+ 136.03985 123.1
[M+HCOO]- 198.04079 150.6
[M+CH3COO]- 212.05644 172.9
[M+Na-2H]- 174.01726 133.0
[M]+ 153.04204 125.6
[M]- 153.04314 125.6
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

No patent data available for this compound.