CID 101807

5394-83-2

Structural Information

Molecular Formula
C10H16O4
SMILES
C[C@]1(CC[C@@H](C1(C)C)C(=O)O)C(=O)O
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)/t6-,10+/m1/s1
InChIKey
LSPHULWDVZXLIL-LDWIPMOCSA-N
Compound name
(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

21
References

127739
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

literature stripe

Patent stripe

patents stripe