CID 17396573

Akos033573310

Structural Information

Molecular Formula
C16H21N3O3S
SMILES
CCCCNC(=O)CN1C(=O)C2(CCCC3=C2C=CS3)NC1=O
InChI
InChI=1S/C16H21N3O3S/c1-2-3-8-17-13(20)10-19-14(21)16(18-15(19)22)7-4-5-12-11(16)6-9-23-12/h6,9H,2-5,7-8,10H2,1H3,(H,17,20)(H,18,22)
InChIKey
ZJNHACQGLVNMGD-UHFFFAOYSA-N
Compound name
N-butyl-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

335.13037 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13765 178.8
[M+Na]+ 358.11959 185.1
[M+NH4]+ 353.16419 186.0
[M+K]+ 374.09353 180.0
[M-H]- 334.12309 178.5
[M+Na-2H]- 356.10504 180.1
[M]+ 335.12982 179.6
[M]- 335.13092 179.6
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.