CID 3537895

2-[1-(carboxymethyl)cycloheptyl]acetic acid

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

20
Patents

214.12051 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.12779 143.2
[M+Na]+ 237.10973 148.7
[M+NH4]+ 232.15433 149.7
[M+K]+ 253.08367 145.6
[M-H]- 213.11323 141.7
[M+Na-2H]- 235.09518 146.6
[M]+ 214.11996 143.2
[M]- 214.12106 143.2
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

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