CID 6434470

Brn 0897753

Structural Information

Molecular Formula
C16H10ClN3O3S
SMILES
C1=CC=C(C(=C1)/C=C\2/C(=O)N(C(=S)N2)C3=CC(=CC=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H10ClN3O3S/c17-11-5-3-6-12(9-11)19-15(21)13(18-16(19)24)8-10-4-1-2-7-14(10)20(22)23/h1-9H,(H,18,24)/b13-8-
InChIKey
METJRZWQUVMBHN-JYRVWZFOSA-N
Compound name
(5Z)-3-(3-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.01315 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.02043 182.1
[M+Na]+ 382.00237 190.1
[M-H]- 358.00587 188.4
[M+NH4]+ 377.04697 193.4
[M+K]+ 397.97631 177.7
[M+H-H2O]+ 342.01041 178.8
[M+HCOO]- 404.01135 192.8
[M+CH3COO]- 418.02700 200.6
[M+Na-2H]- 379.98782 181.6
[M]+ 359.01260 179.9
[M]- 359.01370 179.9
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.