CID 3588003

3-methyl-1,1-cyclopentanediacetic acid

Structural Information

Molecular Formula
C10H16O4
SMILES
CC1CCC(C1)(CC(=O)O)CC(=O)O
InChI
InChI=1S/C10H16O4/c1-7-2-3-10(4-7,5-8(11)12)6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKey
NSIWGWOIAUQJFI-UHFFFAOYSA-N
Compound name
2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

200.10486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.11214 145.0
[M+Na]+ 223.09408 150.7
[M-H]- 199.09758 145.5
[M+NH4]+ 218.13868 166.3
[M+K]+ 239.06802 149.3
[M+H-H2O]+ 183.10212 141.3
[M+HCOO]- 245.10306 163.2
[M+CH3COO]- 259.11871 178.8
[M+Na-2H]- 221.07953 145.8
[M]+ 200.10431 143.1
[M]- 200.10541 143.1
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