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]+ 111.080442 126.4
[M+Na]+ 133.062384 134.4
[M-H]- 109.065890 128.5
[M+NH4]+ 128.106989 152.1
[M+K]+ 149.036324 135.3
[M+H-H2O]+ 93.070426 120.9
[M+HCOO]- 155.071367 145.9
[M+CH3COO]- 169.087017 174.7
[M+Na-2H]- 131.047832 134.7
[M]+ 110.07261742 138.9
[M]- 110.07371458 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.