CID 5238896

3-oxocyclohex-1-ene-1-carboxylic acid

Structural Information

Molecular Formula
C7H8O3
SMILES
C1CC(=CC(=O)C1)C(=O)O
InChI
InChI=1S/C7H8O3/c8-6-3-1-2-5(4-6)7(9)10/h4H,1-3H2,(H,9,10)
InChIKey
LUUNUIJUDPXKBZ-UHFFFAOYSA-N
Compound name
3-oxocyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

140.04735 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.05463 125.1
[M+Na]+ 163.03657 132.1
[M-H]- 139.04007 127.4
[M+NH4]+ 158.08117 145.9
[M+K]+ 179.01051 131.1
[M+H-H2O]+ 123.04461 120.3
[M+HCOO]- 185.04555 146.1
[M+CH3COO]- 199.06120 169.6
[M+Na-2H]- 161.02202 130.1
[M]+ 140.04680 122.3
[M]- 140.04790 122.3
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