CID 94717

2-hexanoyloxybenzoic acid

Structural Information

Molecular Formula
C13H16O4
SMILES
CCCCCC(=O)OC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C13H16O4/c1-2-3-4-9-12(14)17-11-8-6-5-7-10(11)13(15)16/h5-8H,2-4,9H2,1H3,(H,15,16)
InChIKey
HJGHIUCZKMIOLV-UHFFFAOYSA-N
Compound name
2-hexanoyloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

236.10486 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 152.9
[M+Na]+ 259.094078 159.0
[M-H]- 235.097584 154.9
[M+NH4]+ 254.138683 169.8
[M+K]+ 275.068018 157.2
[M+H-H2O]+ 219.102120 146.6
[M+HCOO]- 281.103061 173.9
[M+CH3COO]- 295.118711 189.3
[M+Na-2H]- 257.079526 155.3
[M]+ 236.10431142 155.8
[M]- 236.10540858 155.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe