CID 296037

83027-70-7

Structural Information

Molecular Formula
C12H16O2
SMILES
CCCC(C1=CC=CC=C1C)C(=O)O
InChI
InChI=1S/C12H16O2/c1-3-6-11(12(13)14)10-8-5-4-7-9(10)2/h4-5,7-8,11H,3,6H2,1-2H3,(H,13,14)
InChIKey
NIEFLWXANJNTRP-UHFFFAOYSA-N
Compound name
2-(2-methylphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

192.11504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 143.7
[M+Na]+ 215.10426 155.4
[M+NH4]+ 210.14886 151.5
[M+K]+ 231.07820 149.7
[M-H]- 191.10776 144.9
[M+Na-2H]- 213.08971 149.2
[M]+ 192.11449 145.6
[M]- 192.11559 145.6
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