CID 6435079

Brn 0826518

Structural Information

Molecular Formula
C17H13IN2O2S
SMILES
COC1=CC=CC(=C1)/C=C\2/C(=O)N(C(=S)N2)C3=CC(=CC=C3)I
InChI
InChI=1S/C17H13IN2O2S/c1-22-14-7-2-4-11(8-14)9-15-16(21)20(17(23)19-15)13-6-3-5-12(18)10-13/h2-10H,1H3,(H,19,23)/b15-9-
InChIKey
BKDJKMPXQDKLMM-DHDCSXOGSA-N
Compound name
(5Z)-3-(3-iodophenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.97424 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.98152 180.1
[M+Na]+ 458.96346 182.6
[M-H]- 434.96696 179.2
[M+NH4]+ 454.00806 188.7
[M+K]+ 474.93740 181.2
[M+H-H2O]+ 418.97150 168.5
[M+HCOO]- 480.97244 189.9
[M+CH3COO]- 494.98809 186.4
[M+Na-2H]- 456.94891 166.3
[M]+ 435.97369 177.3
[M]- 435.97479 177.3
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.