CID 316214

2-cyclohexene-1,4-dicarboxylic acid

Structural Information

Molecular Formula
C8H10O4
SMILES
C1CC(C=CC1C(=O)O)C(=O)O
InChI
InChI=1S/C8H10O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)
InChIKey
IHLIVAHFDOAPFC-UHFFFAOYSA-N
Compound name
cyclohex-2-ene-1,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1021
Patents

170.0579 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.065176 133.4
[M+Na]+ 193.047118 139.2
[M-H]- 169.050624 134.1
[M+NH4]+ 188.091723 152.1
[M+K]+ 209.021058 138.0
[M+H-H2O]+ 153.055160 128.5
[M+HCOO]- 215.056101 151.7
[M+CH3COO]- 229.071751 173.2
[M+Na-2H]- 191.032566 136.1
[M]+ 170.05735142 129.9
[M]- 170.05844858 129.9
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