CID 11574

591-49-1

Structural Information

Molecular Formula
C7H12
SMILES
CC1=CCCCC1
InChI
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKey
CTMHWPIWNRWQEG-UHFFFAOYSA-N
Compound name
1-methylcyclohexene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

22
References

20857
Patents

96.0939 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.101176 118.1
[M+Na]+ 119.08312 124.2
[M-H]- 95.086624 121.4
[M+NH4]+ 114.12772 141.4
[M+K]+ 135.05706 123.6
[M+H-H2O]+ 79.091160 113.2
[M+HCOO]- 141.09210 140.5
[M+CH3COO]- 155.10775 166.2
[M+Na-2H]- 117.06857 125.6
[M]+ 96.093351 114.4
[M]- 96.094449 114.4
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