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]+ 140.070596 129.9
[M+Na]+ 162.052538 138.4
[M-H]- 138.056044 129.6
[M+NH4]+ 157.097143 148.9
[M+K]+ 178.026478 137.4
[M+H-H2O]+ 122.060580 119.1
[M+HCOO]- 184.061521 147.7
[M+CH3COO]- 198.077171 185.1
[M+Na-2H]- 160.037986 133.5
[M]+ 139.06277142 124.9
[M]- 139.06386858 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