CID 4649

4-aminosalicylic acid

Structural Information

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

2D Structure

compound 2d structure
7
Annotation Hits

4251
References

78562
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 128.8
[M+Na]+ 176.03181 139.5
[M+NH4]+ 171.07641 135.8
[M+K]+ 192.00575 135.8
[M-H]- 152.03531 129.3
[M+Na-2H]- 174.01726 133.7
[M]+ 153.04204 130.1
[M]- 153.04314 130.1
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