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]+ 201.112136 137.2
[M+Na]+ 223.094078 139.6
[M-H]- 199.097584 139.8
[M+NH4]+ 218.138683 154.0
[M+K]+ 239.068018 144.0
[M+H-H2O]+ 183.102120 132.6
[M+HCOO]- 245.103061 154.3
[M+CH3COO]- 259.118711 183.3
[M+Na-2H]- 221.079526 138.6
[M]+ 200.10431142 131.7
[M]- 200.10540858 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