CID 165764682

1-(methoxycarbonyl)bicyclo[2.1.1]hexane-2-carboxylic acid

Structural Information

Molecular Formula
C9H12O4
SMILES
COC(=O)C12CC(C1)CC2C(=O)O
InChI
InChI=1S/C9H12O4/c1-13-8(12)9-3-5(4-9)2-6(9)7(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKey
PPJYUMHOATYICA-UHFFFAOYSA-N
Compound name
1-methoxycarbonylbicyclo[2.1.1]hexane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.07356 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 148.4
[M+Na]+ 207.06278 153.7
[M-H]- 183.06628 148.4
[M+NH4]+ 202.10738 169.7
[M+K]+ 223.03672 155.5
[M+H-H2O]+ 167.07082 142.6
[M+HCOO]- 229.07176 163.9
[M+CH3COO]- 243.08741 183.8
[M+Na-2H]- 205.04823 153.0
[M]+ 184.07301 161.8
[M]- 184.07411 161.8
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.