CID 13227169

88326-52-7

Structural Information

Molecular Formula
C8H9NO2
SMILES
COC(=O)C1(CC=CC1)C#N
InChI
InChI=1S/C8H9NO2/c1-11-7(10)8(6-9)4-2-3-5-8/h2-3H,4-5H2,1H3
InChIKey
UWYXERHKKIHMGN-UHFFFAOYSA-N
Compound name
methyl 1-cyanocyclopent-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

151.06332 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.070596 132.5
[M+Na]+ 174.052538 142.8
[M-H]- 150.056044 136.1
[M+NH4]+ 169.097143 154.8
[M+K]+ 190.026478 140.2
[M+H-H2O]+ 134.060580 121.4
[M+HCOO]- 196.061521 152.8
[M+CH3COO]- 210.077171 186.0
[M+Na-2H]- 172.037986 137.7
[M]+ 151.06277142 128.1
[M]- 151.06386858 128.1
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.