CID 3016989

4-acetyl-3,5-dimethoxybenzoic acid

Structural Information

Molecular Formula
C11H12O5
SMILES
CC(=O)C1=C(C=C(C=C1OC)C(=O)O)OC
InChI
InChI=1S/C11H12O5/c1-6(12)10-8(15-2)4-7(11(13)14)5-9(10)16-3/h4-5H,1-3H3,(H,13,14)
InChIKey
YDAUNLHADFMIBZ-UHFFFAOYSA-N
Compound name
4-acetyl-3,5-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

224.06847 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.075746 143.9
[M+Na]+ 247.057688 152.6
[M-H]- 223.061194 147.0
[M+NH4]+ 242.102293 161.8
[M+K]+ 263.031628 152.0
[M+H-H2O]+ 207.065730 138.3
[M+HCOO]- 269.066671 165.8
[M+CH3COO]- 283.082321 188.7
[M+Na-2H]- 245.043136 146.3
[M]+ 224.06792142 148.5
[M]- 224.06901858 148.5
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

patents stripe