CID 132371407

4-(methoxycarbonyl)cycloheptane-1-carboxylic acid

Structural Information

Molecular Formula
C10H16O4
SMILES
COC(=O)C1CCCC(CC1)C(=O)O
InChI
InChI=1S/C10H16O4/c1-14-10(13)8-4-2-3-7(5-6-8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)
InChIKey
ABJBVSOIDOQQRW-UHFFFAOYSA-N
Compound name
4-methoxycarbonylcycloheptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

200.10486 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.11214 137.2
[M+Na]+ 223.09408 139.6
[M-H]- 199.09758 139.8
[M+NH4]+ 218.13868 154.0
[M+K]+ 239.06802 144.0
[M+H-H2O]+ 183.10212 132.6
[M+HCOO]- 245.10306 154.3
[M+CH3COO]- 259.11871 183.3
[M+Na-2H]- 221.07953 138.6
[M]+ 200.10431 131.7
[M]- 200.10541 131.7
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