CID 5470026

Nsc696787

Structural Information

Molecular Formula
C20H20N4O
SMILES
C/C=C/C=NC1=C(N2CCCC2=C1C#N)C(=O)NC3=CC=C(C=C3)C
InChI
InChI=1S/C20H20N4O/c1-3-4-11-22-18-16(13-21)17-6-5-12-24(17)19(18)20(25)23-15-9-7-14(2)8-10-15/h3-4,7-11H,5-6,12H2,1-2H3,(H,23,25)/b4-3+,22-11?
InChIKey
CXYAYPNTHGNTSB-ZAMHGMFKSA-N
Compound name
2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1637 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.17098 186.4
[M+Na]+ 355.15292 195.7
[M-H]- 331.15642 192.1
[M+NH4]+ 350.19752 201.6
[M+K]+ 371.12686 187.7
[M+H-H2O]+ 315.16096 171.2
[M+HCOO]- 377.16190 206.3
[M+CH3COO]- 391.17755 225.7
[M+Na-2H]- 353.13837 184.9
[M]+ 332.16315 181.8
[M]- 332.16425 181.8
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.