CID 16823

Cyclohex-4-ene-1,2-dicarboxylic acid

Structural Information

Molecular Formula
C8H10O4
SMILES
C1C=CCC(C1C(=O)O)C(=O)O
InChI
InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)
InChIKey
ILUAAIDVFMVTAU-UHFFFAOYSA-N
Compound name
cyclohex-4-ene-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

11266
Patents

170.0579 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.06518 133.4
[M+Na]+ 193.04712 139.2
[M-H]- 169.05062 134.1
[M+NH4]+ 188.09172 152.1
[M+K]+ 209.02106 138.0
[M+H-H2O]+ 153.05516 128.5
[M+HCOO]- 215.05610 151.7
[M+CH3COO]- 229.07175 173.2
[M+Na-2H]- 191.03257 136.1
[M]+ 170.05735 129.9
[M]- 170.05845 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