CID 3060101

77711-85-4

Structural Information

Molecular Formula
C21H22N2O3S
SMILES
CC(C)N1CC(C(=O)C1=O)C(=O)N(C)C2=CC=C(C=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H22N2O3S/c1-14(2)23-13-18(19(24)21(23)26)20(25)22(3)15-9-11-17(12-10-15)27-16-7-5-4-6-8-16/h4-12,14,18H,13H2,1-3H3
InChIKey
VVPPQVNHQGUJOH-UHFFFAOYSA-N
Compound name
N-methyl-4,5-dioxo-N-(4-phenylsulfanylphenyl)-1-propan-2-ylpyrrolidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1351 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14238 191.6
[M+Na]+ 405.12432 197.4
[M-H]- 381.12782 201.5
[M+NH4]+ 400.16892 204.4
[M+K]+ 421.09826 193.5
[M+H-H2O]+ 365.13236 182.9
[M+HCOO]- 427.13330 207.3
[M+CH3COO]- 441.14895 223.3
[M+Na-2H]- 403.10977 186.7
[M]+ 382.13455 194.5
[M]- 382.13565 194.5
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.