CID 107083

4-cyclohexene-1,2-dicarboxylic acid, ester with 2,2-dimethyl-1,3-propanediol

Structural Information

Molecular Formula
C13H20O5
SMILES
CC(C)(CO)COC(=O)C1CC=CCC1C(=O)O
InChI
InChI=1S/C13H20O5/c1-13(2,7-14)8-18-12(17)10-6-4-3-5-9(10)11(15)16/h3-4,9-10,14H,5-8H2,1-2H3,(H,15,16)
InChIKey
KCUGXVQRQBKXBO-UHFFFAOYSA-N
Compound name
6-(3-hydroxy-2,2-dimethylpropoxy)carbonylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.13107 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.13835 158.1
[M+Na]+ 279.12029 162.1
[M-H]- 255.12379 158.1
[M+NH4]+ 274.16489 173.4
[M+K]+ 295.09423 160.9
[M+H-H2O]+ 239.12833 152.8
[M+HCOO]- 301.12927 173.3
[M+CH3COO]- 315.14492 190.2
[M+Na-2H]- 277.10574 159.3
[M]+ 256.13052 157.3
[M]- 256.13162 157.3
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.