CID 139596418

Dtxsid601028318

Structural Information

Molecular Formula
C17H18N4O3S
SMILES
C[C@@]1(C(=O)N(C(N1)SC)NC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C17H18N4O3S/c1-17(12-6-4-3-5-7-12)15(22)20(16(18-17)25-2)19-13-8-10-14(11-9-13)21(23)24/h3-11,16,18-19H,1-2H3/t16?,17-/m0/s1
InChIKey
OKIKFCJQVDUHHN-DJNXLDHESA-N
Compound name
(5S)-5-methyl-2-methylsulfanyl-3-(4-nitroanilino)-5-phenylimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

358.10995 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.117226 178.9
[M+Na]+ 381.099168 184.7
[M-H]- 357.102674 185.1
[M+NH4]+ 376.143773 191.0
[M+K]+ 397.073108 174.6
[M+H-H2O]+ 341.107210 174.8
[M+HCOO]- 403.108151 194.8
[M+CH3COO]- 417.123801 205.4
[M+Na-2H]- 379.084616 182.3
[M]+ 358.10940142 176.0
[M]- 358.11049858 176.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.