CID 6450571

3-o-methylbenzoyl-5-(4'-methylbenzylidene)-2-thiohydantoin

Structural Information

Molecular Formula
C19H16N2O2S
SMILES
CC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)N2)C(=O)C3=CC=CC=C3C
InChI
InChI=1S/C19H16N2O2S/c1-12-7-9-14(10-8-12)11-16-18(23)21(19(24)20-16)17(22)15-6-4-3-5-13(15)2/h3-11H,1-2H3,(H,20,24)/b16-11-
InChIKey
WDWKQYGITJEOGB-WJDWOHSUSA-N
Compound name
(5Z)-3-(2-methylbenzoyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.09326 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10054 180.0
[M+Na]+ 359.08248 189.1
[M-H]- 335.08598 186.6
[M+NH4]+ 354.12708 193.0
[M+K]+ 375.05642 181.4
[M+H-H2O]+ 319.09052 172.0
[M+HCOO]- 381.09146 193.2
[M+CH3COO]- 395.10711 206.3
[M+Na-2H]- 357.06793 175.4
[M]+ 336.09271 179.2
[M]- 336.09381 179.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.