CID 6115850

9-heneicosene

Structural Information

Molecular Formula

C₂₁H₄₂

SMILES

CCCCCCCCCCC/C=C/CCCCCCCC

InChI

InChI=1S/C21H42/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-21H2,1-2H3/b19-17+

InChIKey

NVBODECJSYHQIE-HTXNQAPBSA-N

Compound name

(E)-henicos-9-ene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 200
Patents: 294.32864 Da
Monoisotopic Mass: 10.7
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]+	295.33592	185.3
[M+Na]+	317.31786	186.7
[M-H]-	293.32136	182.8
[M+NH4]+	312.36246	201.1
[M+K]+	333.29180	181.9
[M+H-H2O]+	277.32590	178.3
[M+HCOO]-	339.32684	204.3
[M+CH3COO]-	353.34249	211.2
[M+Na-2H]-	315.30331	184.4
[M]+	294.32809	191.5
[M]-	294.32919	191.5

Literature stripe

literature stripe

Patent stripe

patents stripe