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]+ 141.090996 134.0
[M+Na]+ 163.072938 139.9
[M-H]- 139.076444 135.4
[M+NH4]+ 158.117543 156.3
[M+K]+ 179.046878 142.1
[M+H-H2O]+ 123.080980 127.5
[M+HCOO]- 185.081921 152.2
[M+CH3COO]- 199.097571 180.0
[M+Na-2H]- 161.058386 139.7
[M]+ 140.08317142 147.2
[M]- 140.08426858 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.