CID 393849

Nsc696776

Structural Information

Molecular Formula
C18H18N4O2
SMILES
CC1=CC=C(C=C1)NC(=O)C2=C(C(=C3N2CCC3)C#N)NC(=O)C
InChI
InChI=1S/C18H18N4O2/c1-11-5-7-13(8-6-11)21-18(24)17-16(20-12(2)23)14(10-19)15-4-3-9-22(15)17/h5-8H,3-4,9H2,1-2H3,(H,20,23)(H,21,24)
InChIKey
XLLAJOBENNQGDF-UHFFFAOYSA-N
Compound name
2-acetamido-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

322.14297 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.15025 182.2
[M+Na]+ 345.13219 191.0
[M-H]- 321.13569 187.1
[M+NH4]+ 340.17679 197.0
[M+K]+ 361.10613 184.6
[M+H-H2O]+ 305.14023 167.6
[M+HCOO]- 367.14117 200.5
[M+CH3COO]- 381.15682 222.3
[M+Na-2H]- 343.11764 180.5
[M]+ 322.14242 176.8
[M]- 322.14352 176.8
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.