CID 453655

Kav-397

Structural Information

Molecular Formula
C16H17N3O2
SMILES
CCOC(=O)C1=C2C=CC=CN2C(=N)C(=C1C(C)C)C#N
InChI
InChI=1S/C16H17N3O2/c1-4-21-16(20)14-12-7-5-6-8-19(12)15(18)11(9-17)13(14)10(2)3/h5-8,10,18H,4H2,1-3H3
InChIKey
LDZFJSJULGXPBV-UHFFFAOYSA-N
Compound name
ethyl 3-cyano-4-imino-2-propan-2-ylquinolizine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

283.13208 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13936 168.7
[M+Na]+ 306.12130 178.9
[M-H]- 282.12480 171.2
[M+NH4]+ 301.16590 182.6
[M+K]+ 322.09524 173.9
[M+H-H2O]+ 266.12934 154.7
[M+HCOO]- 328.13028 185.5
[M+CH3COO]- 342.14593 216.5
[M+Na-2H]- 304.10675 170.8
[M]+ 283.13153 165.5
[M]- 283.13263 165.5
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