CID 3537895

4432-18-2

Structural Information

Molecular Formula
C11H18O4
SMILES
C1CCCC(CC1)(CC(=O)O)CC(=O)O
InChI
InChI=1S/C11H18O4/c12-9(13)7-11(8-10(14)15)5-3-1-2-4-6-11/h1-8H2,(H,12,13)(H,14,15)
InChIKey
XFLACBVNBXGJKW-UHFFFAOYSA-N
Compound name
2-[1-(carboxymethyl)cycloheptyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

214.12051 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.127786 143.8
[M+Na]+ 237.109728 145.3
[M-H]- 213.113234 144.7
[M+NH4]+ 232.154333 160.9
[M+K]+ 253.083668 148.3
[M+H-H2O]+ 197.117770 139.5
[M+HCOO]- 259.118711 159.0
[M+CH3COO]- 273.134361 182.8
[M+Na-2H]- 235.095176 145.7
[M]+ 214.11996142 136.8
[M]- 214.12105858 136.8
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