CID 98417

3-methyleicosane

Structural Information

Molecular Formula
C21H44
SMILES
CCCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C21H44/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3)5-2/h21H,4-20H2,1-3H3
InChIKey
GZCXIMGMPAZPPM-UHFFFAOYSA-N
Compound name
3-methylicosane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

296.3443 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.351576 187.8
[M+Na]+ 319.333518 188.6
[M-H]- 295.337024 185.4
[M+NH4]+ 314.378123 203.5
[M+K]+ 335.307458 184.9
[M+H-H2O]+ 279.341560 180.8
[M+HCOO]- 341.342501 205.6
[M+CH3COO]- 355.358151 213.4
[M+Na-2H]- 317.318966 185.6
[M]+ 296.34375142 194.2
[M]- 296.34484858 194.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe