CID 6437473

Benzoic acid, 2-hydroxy-, (2e)-2-hexen-1-yl ester

Structural Information

Molecular Formula
C13H16O3
SMILES
CCC/C=C/COC(=O)C1=CC=CC=C1O
InChI
InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h4-9,14H,2-3,10H2,1H3/b7-4+
InChIKey
DLWPCXLFHSLSMZ-QPJJXVBHSA-N
Compound name
[(E)-hex-2-enyl] 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

52
References

116
Patents

220.10994 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 150.1
[M+Na]+ 243.099158 156.7
[M-H]- 219.102664 152.0
[M+NH4]+ 238.143763 167.9
[M+K]+ 259.073098 153.7
[M+H-H2O]+ 203.107200 144.0
[M+HCOO]- 265.108141 171.9
[M+CH3COO]- 279.123791 185.7
[M+Na-2H]- 241.084606 153.7
[M]+ 220.10939142 152.1
[M]- 220.11048858 152.1
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