CID 248907

Methyl 2-cyano-3-methylcrotonate

Structural Information

Molecular Formula
C7H9NO2
SMILES
CC(=C(C#N)C(=O)OC)C
InChI
InChI=1S/C7H9NO2/c1-5(2)6(4-8)7(9)10-3/h1-3H3
InChIKey
UQJYFFMPKAPLJX-UHFFFAOYSA-N
Compound name
methyl 2-cyano-3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
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 129.3
[M+Na]+ 162.05254 138.1
[M-H]- 138.05604 130.4
[M+NH4]+ 157.09714 148.9
[M+K]+ 178.02648 138.3
[M+H-H2O]+ 122.06058 118.4
[M+HCOO]- 184.06152 147.6
[M+CH3COO]- 198.07717 187.7
[M+Na-2H]- 160.03799 132.3
[M]+ 139.06277 125.4
[M]- 139.06387 125.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe