CID 5964694

Chembl392280

Structural Information

Molecular Formula
C20H11N3O3S
SMILES
C1=CC=C2C(=C1)N=C(S2)/C(=C/C3=CC=C(O3)C4=CC(=CC=C4)[N+](=O)[O-])/C#N
InChI
InChI=1S/C20H11N3O3S/c21-12-14(20-22-17-6-1-2-7-19(17)27-20)11-16-8-9-18(26-16)13-4-3-5-15(10-13)23(24)25/h1-11H/b14-11+
InChIKey
DUZPHPVWCMKOHP-SDNWHVSQSA-N
Compound name
(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.05212 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.05940 203.1
[M+Na]+ 396.04134 214.0
[M-H]- 372.04484 211.5
[M+NH4]+ 391.08594 214.5
[M+K]+ 412.01528 202.6
[M+H-H2O]+ 356.04938 192.2
[M+HCOO]- 418.05032 218.4
[M+CH3COO]- 432.06597 216.6
[M+Na-2H]- 394.02679 203.4
[M]+ 373.05157 200.1
[M]- 373.05267 200.1
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.