CID 3038134

28996-29-4

Structural Information

Molecular Formula
C16H11BrN4OS2
SMILES
C1=CC=C2C(=C1)N=C3N2C(=O)C(S3)NC(=S)NC4=CC(=CC=C4)Br
InChI
InChI=1S/C16H11BrN4OS2/c17-9-4-3-5-10(8-9)18-15(23)20-13-14(22)21-12-7-2-1-6-11(12)19-16(21)24-13/h1-8,13H,(H2,18,20,23)
InChIKey
CYYOBVKCMMTXMI-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.95578 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.96306 167.8
[M+Na]+ 440.94500 170.5
[M+NH4]+ 435.98960 172.9
[M+K]+ 456.91894 170.0
[M-H]- 416.94850 170.5
[M+Na-2H]- 438.93045 171.1
[M]+ 417.95523 168.5
[M]- 417.95633 168.5
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.