CID 393850

Nsc696777

Structural Information

Molecular Formula
C18H18N4O3
SMILES
CC(=O)NC1=C(N2CCCC2=C1C#N)C(=O)NC3=CC=C(C=C3)OC
InChI
InChI=1S/C18H18N4O3/c1-11(23)20-16-14(10-19)15-4-3-9-22(15)17(16)18(24)21-12-5-7-13(25-2)8-6-12/h5-8H,3-4,9H2,1-2H3,(H,20,23)(H,21,24)
InChIKey
AVXLEGQCALYCGB-UHFFFAOYSA-N
Compound name
2-acetamido-1-cyano-N-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.13788 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14516 183.8
[M+Na]+ 361.12710 192.3
[M-H]- 337.13060 188.6
[M+NH4]+ 356.17170 197.8
[M+K]+ 377.10104 186.6
[M+H-H2O]+ 321.13514 169.1
[M+HCOO]- 383.13608 202.2
[M+CH3COO]- 397.15173 224.2
[M+Na-2H]- 359.11255 182.3
[M]+ 338.13733 179.6
[M]- 338.13843 179.6
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.