CID 67480918

(4z)-hept-4-en-2-yl salicylate

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

CC/C=C\CC(C)OC(=O)C1=CC=CC=C1O

InChI

InChI=1S/C14H18O3/c1-3-4-5-8-11(2)17-14(16)12-9-6-7-10-13(12)15/h4-7,9-11,15H,3,8H2,1-2H3/b5-4-

InChIKey

AWFJMMINHWORIB-PLNGDYQASA-N

Compound name

[(Z)-hept-4-en-2-yl] 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 89
Patents: 234.1256 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	235.13288	154.8
[M+Na]+	257.11482	160.8
[M-H]-	233.11832	156.7
[M+NH4]+	252.15942	172.1
[M+K]+	273.08876	158.1
[M+H-H2O]+	217.12286	148.7
[M+HCOO]-	279.12380	175.4
[M+CH3COO]-	293.13945	189.6
[M+Na-2H]-	255.10027	156.7
[M]+	234.12505	156.6
[M]-	234.12615	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe