CID 45089911

Methyl bicyclo[3.1.0]hexane-3-carboxylate

Structural Information

Molecular Formula
C8H12O2
SMILES
COC(=O)C1CC2CC2C1
InChI
InChI=1S/C8H12O2/c1-10-8(9)7-3-5-2-6(5)4-7/h5-7H,2-4H2,1H3
InChIKey
MEXIJUAEDOEREY-UHFFFAOYSA-N
Compound name
methyl bicyclo[3.1.0]hexane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

140.08372 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 129.7
[M+Na]+ 163.072938 139.4
[M-H]- 139.076444 135.1
[M+NH4]+ 158.117543 149.4
[M+K]+ 179.046878 137.3
[M+H-H2O]+ 123.080980 124.8
[M+HCOO]- 185.081921 151.6
[M+CH3COO]- 199.097571 177.3
[M+Na-2H]- 161.058386 134.3
[M]+ 140.08317142 132.7
[M]- 140.08426858 132.7
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

patents stripe