CID 16299

Amyl salicylate

Structural Information

Molecular Formula
C12H16O3
SMILES
CCCCCOC(=O)C1=CC=CC=C1O
InChI
InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3
InChIKey
RANVDUNFZBMTBK-UHFFFAOYSA-N
Compound name
pentyl 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

47
References

10972
Patents

208.10994 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 146.6
[M+Na]+ 231.099158 153.3
[M-H]- 207.102664 148.7
[M+NH4]+ 226.143763 165.0
[M+K]+ 247.073098 151.2
[M+H-H2O]+ 191.107200 140.6
[M+HCOO]- 253.108141 168.6
[M+CH3COO]- 267.123791 184.2
[M+Na-2H]- 229.084606 150.8
[M]+ 208.10939142 149.1
[M]- 208.11048858 149.1
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