CID 393843

Nsc696770

Structural Information

Molecular Formula
C16H16N4O
SMILES
CC1=CC=C(C=C1)NC(=O)C2=C(C(=C3N2CCC3)C#N)N
InChI
InChI=1S/C16H16N4O/c1-10-4-6-11(7-5-10)19-16(21)15-14(18)12(9-17)13-3-2-8-20(13)15/h4-7H,2-3,8,18H2,1H3,(H,19,21)
InChIKey
ULALCVBMFFTABU-UHFFFAOYSA-N
Compound name
2-amino-1-cyano-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.13242 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13970 170.7
[M+Na]+ 303.12164 180.6
[M-H]- 279.12514 175.4
[M+NH4]+ 298.16624 187.0
[M+K]+ 319.09558 173.7
[M+H-H2O]+ 263.12968 156.4
[M+HCOO]- 325.13062 189.7
[M+CH3COO]- 339.14627 180.4
[M+Na-2H]- 301.10709 170.0
[M]+ 280.13187 163.9
[M]- 280.13297 163.9
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

No patent data available for this compound.