CID 429640

Methyl bicyclo[2.1.1]hexane-5-carboxylate

Structural Information

Molecular Formula
C8H12O2
SMILES
COC(=O)C1C2CCC1C2
InChI
InChI=1S/C8H12O2/c1-10-8(9)7-5-2-3-6(7)4-5/h5-7H,2-4H2,1H3
InChIKey
QOEWQLUGTNSPSI-UHFFFAOYSA-N
Compound name
methyl bicyclo[2.1.1]hexane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

140.08372 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 134.0
[M+Na]+ 163.07294 139.9
[M-H]- 139.07644 135.4
[M+NH4]+ 158.11754 156.3
[M+K]+ 179.04688 142.1
[M+H-H2O]+ 123.08098 127.5
[M+HCOO]- 185.08192 152.2
[M+CH3COO]- 199.09757 180.0
[M+Na-2H]- 161.05839 139.7
[M]+ 140.08317 147.2
[M]- 140.08427 147.2
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

No patent data available for this compound.