CID 70014779

Schembl7182175

Structural Information

Molecular Formula
C12H14O4
SMILES
CC(C)(C1=CC=C(C=C1)CC(=O)O)C(=O)O
InChI
InChI=1S/C12H14O4/c1-12(2,11(15)16)9-5-3-8(4-6-9)7-10(13)14/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
ZGOVDJDLOGPTTH-UHFFFAOYSA-N
Compound name
2-[4-(carboxymethyl)phenyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

6
Patents

222.0892 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 147.6
[M+Na]+ 245.07842 154.1
[M-H]- 221.08192 148.7
[M+NH4]+ 240.12302 164.5
[M+K]+ 261.05236 152.2
[M+H-H2O]+ 205.08646 142.5
[M+HCOO]- 267.08740 165.9
[M+CH3COO]- 281.10305 184.9
[M+Na-2H]- 243.06387 151.1
[M]+ 222.08865 147.9
[M]- 222.08975 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

No patent data available for this compound.