CID 21491

306279-95-8

Structural Information

Molecular Formula
C10H16O4
SMILES
CC1(C(CCC1(C)C(=O)O)C(=O)O)C
InChI
InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKey
LSPHULWDVZXLIL-UHFFFAOYSA-N
Compound name
1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

21
References

122325
Patents

200.10486 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.11214 141.3
[M+Na]+ 223.09408 148.9
[M-H]- 199.09758 142.6
[M+NH4]+ 218.13868 165.0
[M+K]+ 239.06802 147.7
[M+H-H2O]+ 183.10212 139.3
[M+HCOO]- 245.10306 159.5
[M+CH3COO]- 259.11871 179.9
[M+Na-2H]- 221.07953 143.2
[M]+ 200.10431 140.3
[M]- 200.10541 140.3
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

No patent data available for this compound.