CID 1549684

Nsc380547

Structural Information

Molecular Formula
C17H8BrN3O2S
SMILES
C1=CC=C2C(=C1)N=C3N2C(=O)/C(=C\4/C5=C(C=CC(=C5)Br)NC4=O)/S3
InChI
InChI=1S/C17H8BrN3O2S/c18-8-5-6-10-9(7-8)13(15(22)19-10)14-16(23)21-12-4-2-1-3-11(12)20-17(21)24-14/h1-7H,(H,19,22)/b14-13+
InChIKey
IMHRPPWIKVEAGD-BUHFOSPRSA-N
Compound name
(2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-[1,3]thiazolo[3,2-a]benzimidazol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

396.95206 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.95934 178.4
[M+Na]+ 419.94128 197.4
[M-H]- 395.94478 189.2
[M+NH4]+ 414.98588 199.2
[M+K]+ 435.91522 184.5
[M+H-H2O]+ 379.94932 181.1
[M+HCOO]- 441.95026 194.6
[M+CH3COO]- 455.96591 193.5
[M+Na-2H]- 417.92673 180.0
[M]+ 396.95151 203.1
[M]- 396.95261 203.1
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.