CID 5507324

41776-91-4

Structural Information

Molecular Formula
C16H9IN2OS
SMILES
C1=CC=C2C(=C1)N=C3N2C(=O)/C(=C/C4=CC=C(C=C4)I)/S3
InChI
InChI=1S/C16H9IN2OS/c17-11-7-5-10(6-8-11)9-14-15(20)19-13-4-2-1-3-12(13)18-16(19)21-14/h1-9H/b14-9-
InChIKey
GCRWREZLFYPVDM-ZROIWOOFSA-N
Compound name
(2Z)-2-[(4-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

403.94803 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.95531 164.5
[M+Na]+ 426.93725 172.6
[M-H]- 402.94075 165.6
[M+NH4]+ 421.98185 179.6
[M+K]+ 442.91119 171.6
[M+H-H2O]+ 386.94529 154.9
[M+HCOO]- 448.94623 180.7
[M+CH3COO]- 462.96188 174.7
[M+Na-2H]- 424.92270 157.0
[M]+ 403.94748 168.9
[M]- 403.94858 168.9
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.