CID 4998528

Ethyl 3-amino-4,4-dicyano-3-butenoate

Structural Information

Molecular Formula
C8H9N3O2
SMILES
CCOC(=O)CC(=C(C#N)C#N)N
InChI
InChI=1S/C8H9N3O2/c1-2-13-8(12)3-7(11)6(4-9)5-10/h2-3,11H2,1H3
InChIKey
PWKXQSSBFGFFBW-UHFFFAOYSA-N
Compound name
ethyl 3-amino-4,4-dicyanobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

179.06947 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.07675 153.5
[M+Na]+ 202.05869 161.0
[M-H]- 178.06219 155.1
[M+NH4]+ 197.10329 166.1
[M+K]+ 218.03263 160.7
[M+H-H2O]+ 162.06673 138.7
[M+HCOO]- 224.06767 164.9
[M+CH3COO]- 238.08332 215.5
[M+Na-2H]- 200.04414 153.1
[M]+ 179.06892 145.0
[M]- 179.07002 145.0
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