CID 5357149

869-00-1

Structural Information

Molecular Formula
C7H9NO2
SMILES
CCC/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C7H9NO2/c1-2-3-4-6(5-8)7(9)10/h4H,2-3H2,1H3,(H,9,10)/b6-4+
InChIKey
RMCPVXOVNVHHAJ-GQCTYLIASA-N
Compound name
(E)-2-cyanohex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

139.06332 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 129.9
[M+Na]+ 162.05254 138.4
[M-H]- 138.05604 129.6
[M+NH4]+ 157.09714 148.9
[M+K]+ 178.02648 137.4
[M+H-H2O]+ 122.06058 119.1
[M+HCOO]- 184.06152 147.7
[M+CH3COO]- 198.07717 185.1
[M+Na-2H]- 160.03799 133.5
[M]+ 139.06277 124.9
[M]- 139.06387 124.9
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

patents stripe