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

literature stripe

Patent stripe

patents stripe