CID 13245713

1-methylbicyclo[2.1.1]hexan-2-one

Structural Information

Molecular Formula
C7H10O
SMILES
CC12CC(C1)CC2=O
InChI
InChI=1S/C7H10O/c1-7-3-5(4-7)2-6(7)8/h5H,2-4H2,1H3
InChIKey
IWPNTUFGESKFEQ-UHFFFAOYSA-N
Compound name
1-methylbicyclo[2.1.1]hexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

110.073166 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.08044 126.4
[M+Na]+ 133.06238 134.4
[M-H]- 109.06589 128.5
[M+NH4]+ 128.10699 152.1
[M+K]+ 149.03632 135.3
[M+H-H2O]+ 93.070426 120.9
[M+HCOO]- 155.07137 145.9
[M+CH3COO]- 169.08702 174.7
[M+Na-2H]- 131.04783 134.7
[M]+ 110.07262 138.9
[M]- 110.07371 138.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.