CID 3060100

Brn 5134522

Structural Information

Molecular Formula
C19H18N2O3S
SMILES
CN1CC(C(=O)C1=O)C(=O)N(C)C2=CC=C(C=C2)SC3=CC=CC=C3
InChI
InChI=1S/C19H18N2O3S/c1-20-12-16(17(22)19(20)24)18(23)21(2)13-8-10-15(11-9-13)25-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3
InChIKey
ZMFQCKGRFZAIRV-UHFFFAOYSA-N
Compound name
N,1-dimethyl-4,5-dioxo-N-(4-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.10382 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11110 183.3
[M+Na]+ 377.09304 190.4
[M-H]- 353.09654 193.5
[M+NH4]+ 372.13764 197.4
[M+K]+ 393.06698 186.3
[M+H-H2O]+ 337.10108 174.7
[M+HCOO]- 399.10202 200.7
[M+CH3COO]- 413.11767 216.6
[M+Na-2H]- 375.07849 180.3
[M]+ 354.10327 186.1
[M]- 354.10437 186.1
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.