CID 170036

4-heptylbenzoic acid

Structural Information

Molecular Formula
C14H20O2
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)
InChIKey
VSUKEWPHURLYTK-UHFFFAOYSA-N
Compound name
4-heptylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

480
Patents

220.14633 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 152.6
[M+Na]+ 243.13555 158.4
[M-H]- 219.13905 154.3
[M+NH4]+ 238.18015 170.5
[M+K]+ 259.10949 155.3
[M+H-H2O]+ 203.14359 146.4
[M+HCOO]- 265.14453 173.7
[M+CH3COO]- 279.16018 188.9
[M+Na-2H]- 241.12100 155.7
[M]+ 220.14578 154.4
[M]- 220.14688 154.4
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