CID 394190

Nsc697459

Structural Information

Molecular Formula
C15H19N3O4
SMILES
CCOC(=O)C1=C(C(=C2N1CCCCC2)C#N)NC(=O)OC
InChI
InChI=1S/C15H19N3O4/c1-3-22-14(19)13-12(17-15(20)21-2)10(9-16)11-7-5-4-6-8-18(11)13/h3-8H2,1-2H3,(H,17,20)
InChIKey
ZYPIMMQXRPFYAF-UHFFFAOYSA-N
Compound name
ethyl 1-cyano-2-(methoxycarbonylamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.13754 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14482 167.5
[M+Na]+ 328.12676 173.9
[M-H]- 304.13026 170.8
[M+NH4]+ 323.17136 181.0
[M+K]+ 344.10070 174.9
[M+H-H2O]+ 288.13480 154.1
[M+HCOO]- 350.13574 182.9
[M+CH3COO]- 364.15139 215.8
[M+Na-2H]- 326.11221 167.5
[M]+ 305.13699 161.8
[M]- 305.13809 161.8
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.