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]+ 357.101576 179.2
[M+Na]+ 379.083518 186.5
[M-H]- 355.087024 187.2
[M+NH4]+ 374.128123 192.3
[M+K]+ 395.057458 177.1
[M+H-H2O]+ 339.091560 174.7
[M+HCOO]- 401.092501 198.0
[M+CH3COO]- 415.108151 206.9
[M+Na-2H]- 377.068966 183.6
[M]+ 356.09375142 179.3
[M]- 356.09484858 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.