CID 23739

7315-68-6

Structural Information

Molecular Formula
C11H14O2
SMILES
CC(CC1=CC=CC=C1)CC(=O)O
InChI
InChI=1S/C11H14O2/c1-9(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)
InChIKey
CJBVVZBGGFKPDA-UHFFFAOYSA-N
Compound name
3-methyl-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

178.09938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 139.6
[M+Na]+ 201.08860 145.4
[M-H]- 177.09210 141.6
[M+NH4]+ 196.13320 158.7
[M+K]+ 217.06254 143.5
[M+H-H2O]+ 161.09664 133.9
[M+HCOO]- 223.09758 160.7
[M+CH3COO]- 237.11323 179.6
[M+Na-2H]- 199.07405 143.7
[M]+ 178.09883 139.2
[M]- 178.09993 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