CID 393851

Nsc696778

Structural Information

Molecular Formula
C17H17N5O4S
SMILES
CC(=O)NC1=C(N2CCCC2=C1C#N)C(=O)NC3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C17H17N5O4S/c1-10(23)20-15-13(9-18)14-3-2-8-22(14)16(15)17(24)21-11-4-6-12(7-5-11)27(19,25)26/h4-7H,2-3,8H2,1H3,(H,20,23)(H,21,24)(H2,19,25,26)
InChIKey
FKRVOXFFXMQRKH-UHFFFAOYSA-N
Compound name
2-acetamido-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.10013 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.10741 202.8
[M+Na]+ 410.08935 211.1
[M-H]- 386.09285 207.8
[M+NH4]+ 405.13395 214.9
[M+K]+ 426.06329 206.4
[M+H-H2O]+ 370.09739 189.3
[M+HCOO]- 432.09833 215.8
[M+CH3COO]- 446.11398 230.3
[M+Na-2H]- 408.07480 200.8
[M]+ 387.09958 198.6
[M]- 387.10068 198.6
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.