CID 16046

2-methyl-4-phenylbutanoic acid

Structural Information

Molecular Formula
C11H14O2
SMILES
CC(CCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C11H14O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)
InChIKey
OCKZHEXBLOOGOC-UHFFFAOYSA-N
Compound name
2-methyl-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

854
Patents

178.09938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.106656 139.6
[M+Na]+ 201.088598 145.4
[M-H]- 177.092104 141.6
[M+NH4]+ 196.133203 158.7
[M+K]+ 217.062538 143.5
[M+H-H2O]+ 161.096640 133.9
[M+HCOO]- 223.097581 160.7
[M+CH3COO]- 237.113231 179.6
[M+Na-2H]- 199.074046 143.7
[M]+ 178.09883142 139.2
[M]- 178.09992858 139.2
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