CID 13845

3-methylundecane

Structural Information

Molecular Formula
C12H26
SMILES
CCCCCCCCC(C)CC
InChI
InChI=1S/C12H26/c1-4-6-7-8-9-10-11-12(3)5-2/h12H,4-11H2,1-3H3
InChIKey
HTZWVZNRDDOFEI-UHFFFAOYSA-N
Compound name
3-methylundecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4424
Patents

170.20345 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.21073 146.8
[M+Na]+ 193.19267 151.3
[M-H]- 169.19617 146.1
[M+NH4]+ 188.23727 167.6
[M+K]+ 209.16661 150.1
[M+H-H2O]+ 153.20071 141.6
[M+HCOO]- 215.20165 167.6
[M+CH3COO]- 229.21730 186.5
[M+Na-2H]- 191.17812 149.5
[M]+ 170.20290 149.7
[M]- 170.20400 149.7
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