CID 21634321

4-methoxybicyclo[2.2.1]heptane-1-carboxylic acid

Structural Information

Molecular Formula
C9H14O3
SMILES
COC12CCC(C1)(CC2)C(=O)O
InChI
InChI=1S/C9H14O3/c1-12-9-4-2-8(6-9,3-5-9)7(10)11/h2-6H2,1H3,(H,10,11)
InChIKey
KGELZGSYCDHTLF-UHFFFAOYSA-N
Compound name
4-methoxybicyclo[2.2.1]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

170.0943 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.10158 139.2
[M+Na]+ 193.08352 146.6
[M-H]- 169.08702 140.8
[M+NH4]+ 188.12812 167.6
[M+K]+ 209.05746 145.0
[M+H-H2O]+ 153.09156 136.5
[M+HCOO]- 215.09250 158.7
[M+CH3COO]- 229.10815 174.3
[M+Na-2H]- 191.06897 144.5
[M]+ 170.09375 138.8
[M]- 170.09485 138.8
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

patents stripe