CID 16205339

1,3-dimethyl-3-butenyl salicylate

Structural Information

Molecular Formula
C13H16O3
SMILES
CC(CC(=C)C)OC(=O)C1=CC=CC=C1O
InChI
InChI=1S/C13H16O3/c1-9(2)8-10(3)16-13(15)11-6-4-5-7-12(11)14/h4-7,10,14H,1,8H2,2-3H3
InChIKey
VBOJHXQVOIZGQO-UHFFFAOYSA-N
Compound name
4-methylpent-4-en-2-yl 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

9
Patents

220.10994 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 149.7
[M+Na]+ 243.099158 155.7
[M-H]- 219.102664 151.9
[M+NH4]+ 238.143763 167.4
[M+K]+ 259.073098 153.9
[M+H-H2O]+ 203.107200 143.9
[M+HCOO]- 265.108141 169.6
[M+CH3COO]- 279.123791 188.2
[M+Na-2H]- 241.084606 151.0
[M]+ 220.10939142 150.6
[M]- 220.11048858 150.6
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