CID 53985849

3-acetylamino-4-hydroxybenzoate

Structural Information

Molecular Formula
C9H9NO4
SMILES
CC(=O)NC1=C(C=CC(=C1)C(=O)O)O
InChI
InChI=1S/C9H9NO4/c1-5(11)10-7-4-6(9(13)14)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H,13,14)
InChIKey
BXBFVCYLJXGOGI-UHFFFAOYSA-N
Compound name
3-acetamido-4-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

298
Patents

195.05316 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.6
[M+Na]+ 218.04238 146.0
[M-H]- 194.04588 140.2
[M+NH4]+ 213.08698 156.4
[M+K]+ 234.01632 144.3
[M+H-H2O]+ 178.05042 133.1
[M+HCOO]- 240.05136 160.5
[M+CH3COO]- 254.06701 181.2
[M+Na-2H]- 216.02783 142.3
[M]+ 195.05261 137.8
[M]- 195.05371 137.8
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