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]+ 169.085916 135.4
[M+Na]+ 191.067858 140.3
[M-H]- 167.071364 137.0
[M+NH4]+ 186.112463 154.6
[M+K]+ 207.041798 139.2
[M+H-H2O]+ 151.075900 130.0
[M+HCOO]- 213.076841 154.6
[M+CH3COO]- 227.092491 175.4
[M+Na-2H]- 189.053306 138.7
[M]+ 168.07809142 132.2
[M]- 168.07918858 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.