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

10
Patents

200.10486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.112136 145.0
[M+Na]+ 223.094078 150.7
[M-H]- 199.097584 145.5
[M+NH4]+ 218.138683 166.3
[M+K]+ 239.068018 149.3
[M+H-H2O]+ 183.102120 141.3
[M+HCOO]- 245.103061 163.2
[M+CH3COO]- 259.118711 178.8
[M+Na-2H]- 221.079526 145.8
[M]+ 200.10431142 143.1
[M]- 200.10540858 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