CID 3038132

28996-28-3

Structural Information

Molecular Formula
C16H11BrN4OS2
SMILES
C1=CC=C2C(=C1)N=C3N2C(=O)C(S3)NC(=S)NC4=CC=C(C=C4)Br
InChI
InChI=1S/C16H11BrN4OS2/c17-9-5-7-10(8-6-9)18-15(23)20-13-14(22)21-12-4-2-1-3-11(12)19-16(21)24-13/h1-8,13H,(H2,18,20,23)
InChIKey
PTOLECDCYBPCLA-UHFFFAOYSA-N
Compound name
1-(4-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 169.7
[M+Na]+ 440.94500 184.6
[M-H]- 416.94850 179.5
[M+NH4]+ 435.98960 188.3
[M+K]+ 456.91894 170.7
[M+H-H2O]+ 400.95304 170.9
[M+HCOO]- 462.95398 182.4
[M+CH3COO]- 476.96963 183.4
[M+Na-2H]- 438.93045 174.3
[M]+ 417.95523 192.0
[M]- 417.95633 192.0
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.