CID 9964327

2-ethyl-4-phenylbutanoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CCC(CCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H16O2/c1-2-11(12(13)14)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,14)
InChIKey
KWMRHYQFTOZULH-UHFFFAOYSA-N
Compound name
2-ethyl-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

192.11504 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 144.3
[M+Na]+ 215.104258 149.7
[M-H]- 191.107764 146.1
[M+NH4]+ 210.148863 162.9
[M+K]+ 231.078198 147.6
[M+H-H2O]+ 175.112300 138.4
[M+HCOO]- 237.113241 165.0
[M+CH3COO]- 251.128891 182.6
[M+Na-2H]- 213.089706 147.9
[M]+ 192.11449142 144.3
[M]- 192.11558858 144.3
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