CID 11523

1,4-dimethylcyclohexane

Structural Information

Molecular Formula
C8H16
SMILES
CC1CCC(CC1)C
InChI
InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3
InChIKey
QRMPKOFEUHIBNM-UHFFFAOYSA-N
Compound name
1,4-dimethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

16514
Patents

112.1252 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.13248 124.2
[M+Na]+ 135.11442 129.9
[M-H]- 111.11792 127.4
[M+NH4]+ 130.15902 147.2
[M+K]+ 151.08836 129.2
[M+H-H2O]+ 95.122460 119.4
[M+HCOO]- 157.12340 144.8
[M+CH3COO]- 171.13905 170.7
[M+Na-2H]- 133.09987 129.4
[M]+ 112.12465 119.8
[M]- 112.12575 119.8
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