CID 393846

Nsc696773

Structural Information

Molecular Formula
C15H13ClN4O
SMILES
C1CC2=C(C(=C(N2C1)C(=O)NC3=CC=C(C=C3)Cl)N)C#N
InChI
InChI=1S/C15H13ClN4O/c16-9-3-5-10(6-4-9)19-15(21)14-13(18)11(8-17)12-2-1-7-20(12)14/h3-6H,1-2,7,18H2,(H,19,21)
InChIKey
IJKPNXJNQFXXIB-UHFFFAOYSA-N
Compound name
2-amino-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.0778 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08508 176.0
[M+Na]+ 323.06702 187.2
[M-H]- 299.07052 180.7
[M+NH4]+ 318.11162 192.4
[M+K]+ 339.04096 178.8
[M+H-H2O]+ 283.07506 162.3
[M+HCOO]- 345.07600 191.2
[M+CH3COO]- 359.09165 185.7
[M+Na-2H]- 321.05247 175.1
[M]+ 300.07725 170.8
[M]- 300.07835 170.8
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.