CID 21199136

Einecs 250-707-5

Structural Information

Molecular Formula
C11H12O5
SMILES
CC(COC(=O)C1=CC=C(C=C1)C(=O)O)O
InChI
InChI=1S/C11H12O5/c1-7(12)6-16-11(15)9-4-2-8(3-5-9)10(13)14/h2-5,7,12H,6H2,1H3,(H,13,14)
InChIKey
OAJXYMDMOKNADM-UHFFFAOYSA-N
Compound name
4-(2-hydroxypropoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

431
Patents

224.06847 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.075746 146.8
[M+Na]+ 247.057688 153.0
[M-H]- 223.061194 147.8
[M+NH4]+ 242.102293 163.4
[M+K]+ 263.031628 151.9
[M+H-H2O]+ 207.065730 141.0
[M+HCOO]- 269.066671 166.2
[M+CH3COO]- 283.082321 184.0
[M+Na-2H]- 245.043136 148.7
[M]+ 224.06792142 147.9
[M]- 224.06901858 147.9
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