CID 11310294

4-(3-methoxy-3-oxopropyl)benzoic acid

Structural Information

Molecular Formula
C11H12O4
SMILES
COC(=O)CCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C11H12O4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2-3,5-6H,4,7H2,1H3,(H,13,14)
InChIKey
WDYXTBQUPCLKQQ-UHFFFAOYSA-N
Compound name
4-(3-methoxy-3-oxopropyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

215
Patents

208.07356 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08084 143.5
[M+Na]+ 231.06278 150.5
[M-H]- 207.06628 145.9
[M+NH4]+ 226.10738 161.6
[M+K]+ 247.03672 149.1
[M+H-H2O]+ 191.07082 137.6
[M+HCOO]- 253.07176 165.2
[M+CH3COO]- 267.08741 183.3
[M+Na-2H]- 229.04823 147.0
[M]+ 208.07301 145.7
[M]- 208.07411 145.7
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