CID 14434478

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

Structural Information

Molecular Formula
C9H12O4
SMILES
COC(=O)C12CCC(C1)(C2)C(=O)O
InChI
InChI=1S/C9H12O4/c1-13-7(12)9-3-2-8(4-9,5-9)6(10)11/h2-5H2,1H3,(H,10,11)
InChIKey
YXVUNUBFPAVHRP-UHFFFAOYSA-N
Compound name
4-methoxycarbonylbicyclo[2.1.1]hexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

184.07356 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 151.0
[M+Na]+ 207.06278 156.6
[M-H]- 183.06628 151.0
[M+NH4]+ 202.10738 174.0
[M+K]+ 223.03672 157.9
[M+H-H2O]+ 167.07082 145.8
[M+HCOO]- 229.07176 166.5
[M+CH3COO]- 243.08741 182.5
[M+Na-2H]- 205.04823 157.1
[M]+ 184.07301 164.4
[M]- 184.07411 164.4
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