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]+ 359.11723 178.9
[M+Na]+ 381.09917 184.7
[M-H]- 357.10267 185.1
[M+NH4]+ 376.14377 191.0
[M+K]+ 397.07311 174.6
[M+H-H2O]+ 341.10721 174.8
[M+HCOO]- 403.10815 194.8
[M+CH3COO]- 417.12380 205.4
[M+Na-2H]- 379.08462 182.3
[M]+ 358.10940 176.0
[M]- 358.11050 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.