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

12
Patents

184.07356 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 151.0
[M+Na]+ 207.062778 156.6
[M-H]- 183.066284 151.0
[M+NH4]+ 202.107383 174.0
[M+K]+ 223.036718 157.9
[M+H-H2O]+ 167.070820 145.8
[M+HCOO]- 229.071761 166.5
[M+CH3COO]- 243.087411 182.5
[M+Na-2H]- 205.048226 157.1
[M]+ 184.07301142 164.4
[M]- 184.07410858 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