CID 458215

Benzoic acid, 4-(acetyloxy)-2-hydroxy-

Structural Information

Molecular Formula
C9H8O5
SMILES
CC(=O)OC1=CC(=C(C=C1)C(=O)O)O
InChI
InChI=1S/C9H8O5/c1-5(10)14-6-2-3-7(9(12)13)8(11)4-6/h2-4,11H,1H3,(H,12,13)
InChIKey
SBIQQRCJRLHJEK-UHFFFAOYSA-N
Compound name
4-acetyloxy-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

196.03717 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04445 136.7
[M+Na]+ 219.02639 144.9
[M-H]- 195.02989 138.4
[M+NH4]+ 214.07099 154.8
[M+K]+ 235.00033 143.8
[M+H-H2O]+ 179.03443 131.4
[M+HCOO]- 241.03537 157.8
[M+CH3COO]- 255.05102 178.3
[M+Na-2H]- 217.01184 140.2
[M]+ 196.03662 138.1
[M]- 196.03772 138.1
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