CID 6435071

69455-35-2

Structural Information

Molecular Formula
C16H11IN2OS
SMILES
C1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)N2)C3=CC(=CC=C3)I
InChI
InChI=1S/C16H11IN2OS/c17-12-7-4-8-13(10-12)19-15(20)14(18-16(19)21)9-11-5-2-1-3-6-11/h1-10H,(H,18,21)/b14-9-
InChIKey
KOJMZHLEVKJCKI-ZROIWOOFSA-N
Compound name
(5Z)-5-benzylidene-3-(3-iodophenyl)-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.96368 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.97096 171.5
[M+Na]+ 428.95290 174.0
[M-H]- 404.95640 170.5
[M+NH4]+ 423.99750 181.2
[M+K]+ 444.92684 172.2
[M+H-H2O]+ 388.96094 160.1
[M+HCOO]- 450.96188 181.6
[M+CH3COO]- 464.97753 178.2
[M+Na-2H]- 426.93835 158.8
[M]+ 405.96313 166.7
[M]- 405.96423 166.7
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.