CID 11507

3-methylhexane

Structural Information

Molecular Formula
C7H16
SMILES
CCCC(C)CC
InChI
InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3
InChIKey
VLJXXKKOSFGPHI-UHFFFAOYSA-N
Compound name
3-methylhexane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

14
References

26182
Patents

100.1252 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.13248 122.6
[M+Na]+ 123.11442 133.7
[M+NH4]+ 118.15902 131.8
[M+K]+ 139.08836 127.3
[M-H]- 99.117924 123.2
[M+Na-2H]- 121.09987 127.3
[M]+ 100.12465 124.3
[M]- 100.12575 124.3
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