CID 5893358

Nsc256443

Structural Information

Molecular Formula
C16H11NO2S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C16H11NO2S/c1-2-4-15-12(3-1)17-16(20-15)8-6-11-5-7-13-14(9-11)19-10-18-13/h1-9H,10H2/b8-6+
InChIKey
OTAXHLWMNNFRKM-SOFGYWHQSA-N
Compound name
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.05106 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.05834 160.1
[M+Na]+ 304.04028 172.3
[M-H]- 280.04378 170.0
[M+NH4]+ 299.08488 178.9
[M+K]+ 320.01422 169.3
[M+H-H2O]+ 264.04832 155.2
[M+HCOO]- 326.04926 178.4
[M+CH3COO]- 340.06491 174.1
[M+Na-2H]- 302.02573 164.2
[M]+ 281.05051 166.5
[M]- 281.05161 166.5
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.