CID 98359

3-(4-methylphenyl)butanoic acid

Structural Information

Molecular Formula
C11H14O2
SMILES
CC1=CC=C(C=C1)C(C)CC(=O)O
InChI
InChI=1S/C11H14O2/c1-8-3-5-10(6-4-8)9(2)7-11(12)13/h3-6,9H,7H2,1-2H3,(H,12,13)
InChIKey
ZWWPDLKCTGONCK-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
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 138.6
[M+Na]+ 201.08860 145.4
[M-H]- 177.09210 141.0
[M+NH4]+ 196.13320 158.1
[M+K]+ 217.06254 143.6
[M+H-H2O]+ 161.09664 133.2
[M+HCOO]- 223.09758 159.7
[M+CH3COO]- 237.11323 180.7
[M+Na-2H]- 199.07405 142.1
[M]+ 178.09883 138.7
[M]- 178.09993 138.7
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