CID 545590

1-iodo-2-methylundecane

Structural Information

Molecular Formula
C12H25I
SMILES
CCCCCCCCCC(C)CI
InChI
InChI=1S/C12H25I/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-11H2,1-2H3
InChIKey
RTWBFGUVCAVDFO-UHFFFAOYSA-N
Compound name
1-iodo-2-methylundecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

61
Patents

296.1001 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.107376 162.4
[M+Na]+ 319.089318 159.8
[M-H]- 295.092824 154.8
[M+NH4]+ 314.133923 177.3
[M+K]+ 335.063258 163.9
[M+H-H2O]+ 279.097360 153.3
[M+HCOO]- 341.098301 177.8
[M+CH3COO]- 355.113951 197.3
[M+Na-2H]- 317.074766 152.1
[M]+ 296.09955142 162.6
[M]- 296.10064858 162.6
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