CID 244163

4-(o-tolyl)butanoic acid

Structural Information

Molecular Formula
C11H14O2
SMILES
CC1=CC=CC=C1CCCC(=O)O
InChI
InChI=1S/C11H14O2/c1-9-5-2-3-6-10(9)7-4-8-11(12)13/h2-3,5-6H,4,7-8H2,1H3,(H,12,13)
InChIKey
NIFKEMVXLXJUSL-UHFFFAOYSA-N
Compound name
4-(2-methylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

178.09938 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 138.6
[M+Na]+ 201.08860 145.7
[M-H]- 177.09210 140.9
[M+NH4]+ 196.13320 158.2
[M+K]+ 217.06254 143.3
[M+H-H2O]+ 161.09664 133.1
[M+HCOO]- 223.09758 160.7
[M+CH3COO]- 237.11323 179.8
[M+Na-2H]- 199.07405 143.3
[M]+ 178.09883 139.3
[M]- 178.09993 139.3
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