CID 14138

Heptyl 4-hydroxybenzoate

Structural Information

Molecular Formula
C14H20O3
SMILES
CCCCCCCOC(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3
InChIKey
ZTJORNVITHUQJA-UHFFFAOYSA-N
Compound name
heptyl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

8
References

2293
Patents

236.14125 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14853 156.0
[M+Na]+ 259.13047 161.7
[M-H]- 235.13397 157.7
[M+NH4]+ 254.17507 173.2
[M+K]+ 275.10441 159.2
[M+H-H2O]+ 219.13851 149.5
[M+HCOO]- 281.13945 177.3
[M+CH3COO]- 295.15510 190.3
[M+Na-2H]- 257.11592 159.0
[M]+ 236.14070 159.1
[M]- 236.14180 159.1
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