CID 33479

4-pentylbenzoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CCCCCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
InChIKey
CWYNKKGQJYAHQG-UHFFFAOYSA-N
Compound name
4-pentylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

1064
Patents

192.11504 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 143.3
[M+Na]+ 215.104258 149.9
[M-H]- 191.107764 145.4
[M+NH4]+ 210.148863 162.3
[M+K]+ 231.078198 147.3
[M+H-H2O]+ 175.112300 137.5
[M+HCOO]- 237.113241 165.0
[M+CH3COO]- 251.128891 182.9
[M+Na-2H]- 213.089706 147.5
[M]+ 192.11449142 144.3
[M]- 192.11558858 144.3
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