CID 91820478

3-[(1s)-cyclohex-3-en-1-yl)]-2-oxopropanoate

Structural Information

Molecular Formula
C9H12O3
SMILES
C1CC=C[C@@H](C1)CC(=O)C(=O)O
InChI
InChI=1S/C9H12O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h2,4,7H,1,3,5-6H2,(H,11,12)/t7-/m0/s1
InChIKey
USBNKSOGWINKLJ-ZETCQYMHSA-N
Compound name
3-[(1S)-cyclohex-2-en-1-yl]-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

168.07864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 135.4
[M+Na]+ 191.06786 140.3
[M-H]- 167.07136 137.0
[M+NH4]+ 186.11246 154.6
[M+K]+ 207.04180 139.2
[M+H-H2O]+ 151.07590 130.0
[M+HCOO]- 213.07684 154.6
[M+CH3COO]- 227.09249 175.4
[M+Na-2H]- 189.05331 138.7
[M]+ 168.07809 132.2
[M]- 168.07919 132.2
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.