CID 394189

Nsc697458

Structural Information

Molecular Formula
C20H21N3O3
SMILES
CCOC(=O)C1=C(C(=C2N1CCCCC2)C#N)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H21N3O3/c1-2-26-20(25)18-17(22-19(24)14-9-5-3-6-10-14)15(13-21)16-11-7-4-8-12-23(16)18/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3,(H,22,24)
InChIKey
WVDUPAGTVPRCFB-UHFFFAOYSA-N
Compound name
ethyl 2-benzamido-1-cyano-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

351.1583 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.16558 186.3
[M+Na]+ 374.14752 192.7
[M-H]- 350.15102 191.5
[M+NH4]+ 369.19212 197.7
[M+K]+ 390.12146 190.4
[M+H-H2O]+ 334.15556 172.0
[M+HCOO]- 396.15650 201.1
[M+CH3COO]- 410.17215 223.6
[M+Na-2H]- 372.13297 185.2
[M]+ 351.15775 178.7
[M]- 351.15885 178.7
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.