CID 12423057

4-methyl-4-phenylpentanoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CC(C)(CCC(=O)O)C1=CC=CC=C1
InChI
InChI=1S/C12H16O2/c1-12(2,9-8-11(13)14)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
InChIKey
VXBYMGKKKVYYCQ-UHFFFAOYSA-N
Compound name
4-methyl-4-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

203
Patents

192.11504 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 143.5
[M+Na]+ 215.10426 149.7
[M-H]- 191.10776 145.6
[M+NH4]+ 210.14886 162.4
[M+K]+ 231.07820 147.5
[M+H-H2O]+ 175.11230 138.2
[M+HCOO]- 237.11324 163.7
[M+CH3COO]- 251.12889 182.0
[M+Na-2H]- 213.08971 149.2
[M]+ 192.11449 143.8
[M]- 192.11559 143.8
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