CID 5280536

Coniferaldehyde

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

COC1=C(C=CC(=C1)/C=C/C=O)O

InChI

InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

InChIKey

DKZBBWMURDFHNE-NSCUHMNNSA-N

Compound name

(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 217
References: 11846
Patents: 178.06299 Da
Monoisotopic Mass: 1.5
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]+	179.070266	134.8
[M+Na]+	201.052208	143.8
[M-H]-	177.055714	137.6
[M+NH4]+	196.096813	154.7
[M+K]+	217.026148	141.2
[M+H-H2O]+	161.060250	129.5
[M+HCOO]-	223.061191	158.7
[M+CH3COO]-	237.076841	177.6
[M+Na-2H]-	199.037656	140.7
[M]+	178.06244142	136.8
[M]-	178.06353858	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe