CID 9179245

3-acetyl-4-hydroxybenzoic acid

Structural Information

Molecular Formula
C9H8O4
SMILES
CC(=O)C1=C(C=CC(=C1)C(=O)O)O
InChI
InChI=1S/C9H8O4/c1-5(10)7-4-6(9(12)13)2-3-8(7)11/h2-4,11H,1H3,(H,12,13)
InChIKey
FPBXWXGOFQSROI-UHFFFAOYSA-N
Compound name
3-acetyl-4-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

180.04225 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04953 135.7
[M+Na]+ 203.03147 146.8
[M+NH4]+ 198.07607 142.1
[M+K]+ 219.00541 143.3
[M-H]- 179.03497 135.1
[M+Na-2H]- 201.01692 140.0
[M]+ 180.04170 136.8
[M]- 180.04280 136.8
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

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