CID 522120

3-methylheneicosane

Structural Information

Molecular Formula

C₂₂H₄₆

SMILES

CCCCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C22H46/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)5-2/h22H,4-21H2,1-3H3

InChIKey

OSJUENOXPFOHLF-UHFFFAOYSA-N

Compound name

3-methylhenicosane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1277
Patents: 310.35995 Da
Monoisotopic Mass: 11.8
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]+	311.367226	192.3
[M+Na]+	333.349168	192.7
[M-H]-	309.352674	189.7
[M+NH4]+	328.393773	207.4
[M+K]+	349.323108	188.7
[M+H-H2O]+	293.357210	185.1
[M+HCOO]-	355.358151	209.8
[M+CH3COO]-	369.373801	216.3
[M+Na-2H]-	331.334616	189.5
[M]+	310.35940142	199.0
[M]-	310.36049858	199.0

Literature stripe

literature stripe

Patent stripe

patents stripe