CID 139596926

Dtxsid501028339

Structural Information

Molecular Formula
C17H16N4O3S
SMILES
C[C@@]1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C17H16N4O3S/c1-17(12-8-4-3-5-9-12)15(22)20(16(18-17)25-2)19-13-10-6-7-11-14(13)21(23)24/h3-11,19H,1-2H3/t17-/m0/s1
InChIKey
RKFJOEAZMYMGDN-KRWDZBQOSA-N
Compound name
(5S)-5-methyl-2-methylsulfanyl-3-(2-nitroanilino)-5-phenylimidazol-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

356.0943 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10158 177.7
[M+Na]+ 379.08352 191.1
[M+NH4]+ 374.12812 186.0
[M+K]+ 395.05746 185.0
[M-H]- 355.08702 183.8
[M+Na-2H]- 377.06897 187.4
[M]+ 356.09375 181.8
[M]- 356.09485 181.8
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.