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
4
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 179.2
[M+Na]+ 379.08352 186.5
[M-H]- 355.08702 187.2
[M+NH4]+ 374.12812 192.3
[M+K]+ 395.05746 177.1
[M+H-H2O]+ 339.09156 174.7
[M+HCOO]- 401.09250 198.0
[M+CH3COO]- 415.10815 206.9
[M+Na-2H]- 377.06897 183.6
[M]+ 356.09375 179.3
[M]- 356.09485 179.3
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.