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

7
Patents

140.08372 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 129.7
[M+Na]+ 163.07294 139.4
[M-H]- 139.07644 135.1
[M+NH4]+ 158.11754 149.4
[M+K]+ 179.04688 137.3
[M+H-H2O]+ 123.08098 124.8
[M+HCOO]- 185.08192 151.6
[M+CH3COO]- 199.09757 177.3
[M+Na-2H]- 161.05839 134.3
[M]+ 140.08317 132.7
[M]- 140.08427 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