CID 77814

3-methyl-3-phenylpentanedioic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
CC(CC(=O)O)(CC(=O)O)C1=CC=CC=C1
InChI
InChI=1S/C12H14O4/c1-12(7-10(13)14,8-11(15)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKey
LEHVKCUBJITYCL-UHFFFAOYSA-N
Compound name
3-methyl-3-phenylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

222.0892 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 148.6
[M+Na]+ 245.078418 154.2
[M-H]- 221.081924 149.3
[M+NH4]+ 240.123023 165.1
[M+K]+ 261.052358 152.1
[M+H-H2O]+ 205.086460 143.2
[M+HCOO]- 267.087401 166.9
[M+CH3COO]- 281.103051 183.6
[M+Na-2H]- 243.063866 152.7
[M]+ 222.08865142 148.5
[M]- 222.08974858 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

literature stripe

Patent stripe

patents stripe