CID 366138

137015-79-3

Structural Information

Molecular Formula
C16H11N3S
SMILES
C1C2=NC3=CC=CC=C3N2C(S1)C4=CC=CC(=C4)C#N
InChI
InChI=1S/C16H11N3S/c17-9-11-4-3-5-12(8-11)16-19-14-7-2-1-6-13(14)18-15(19)10-20-16/h1-8,16H,10H2
InChIKey
IUXOVSWNHQLVOW-UHFFFAOYSA-N
Compound name
3-(1,3-dihydro-[1,3]thiazolo[3,4-a]benzimidazol-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

277.06738 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.07466 169.4
[M+Na]+ 300.05660 184.4
[M-H]- 276.06010 175.0
[M+NH4]+ 295.10120 187.5
[M+K]+ 316.03054 175.1
[M+H-H2O]+ 260.06464 155.8
[M+HCOO]- 322.06558 183.6
[M+CH3COO]- 336.08123 180.6
[M+Na-2H]- 298.04205 170.7
[M]+ 277.06683 167.9
[M]- 277.06793 167.9
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.