CID 22717371

Schembl450217

Structural Information

Molecular Formula

C₁₄H₁₈O

SMILES

CCCCCC1=CC=CC=C1/C=C/C=O

InChI

InChI=1S/C14H18O/c1-2-3-4-8-13-9-5-6-10-14(13)11-7-12-15/h5-7,9-12H,2-4,8H2,1H3/b11-7+

InChIKey

NJOZATCIDWVFLW-YRNVUSSQSA-N

Compound name

(E)-3-(2-pentylphenyl)prop-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 498
Patents: 202.13577 Da
Monoisotopic Mass: 4.2
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]+	203.143046	146.9
[M+Na]+	225.124988	153.8
[M-H]-	201.128494	150.0
[M+NH4]+	220.169593	166.4
[M+K]+	241.098928	150.1
[M+H-H2O]+	185.133030	140.8
[M+HCOO]-	247.133971	170.5
[M+CH3COO]-	261.149621	187.3
[M+Na-2H]-	223.110436	151.8
[M]+	202.13522142	149.0
[M]-	202.13631858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe