CID 78061

1,1-cyclohexanediacetic acid

Structural Information

Molecular Formula
C10H16O4
SMILES
C1CCC(CC1)(CC(=O)O)CC(=O)O
InChI
InChI=1S/C10H16O4/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H,11,12)(H,13,14)
InChIKey
YQPCHPBGAALCRT-UHFFFAOYSA-N
Compound name
2-[1-(carboxymethyl)cyclohexyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6314
Patents

200.10486 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.112136 145.4
[M+Na]+ 223.094078 149.2
[M-H]- 199.097584 145.2
[M+NH4]+ 218.138683 164.4
[M+K]+ 239.068018 148.0
[M+H-H2O]+ 183.102120 140.9
[M+HCOO]- 245.103061 161.4
[M+CH3COO]- 259.118711 178.0
[M+Na-2H]- 221.079526 147.9
[M]+ 200.10431142 141.1
[M]- 200.10540858 141.1
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