CID 7966800

Chembl392279

Structural Information

Molecular Formula
C20H10ClN3O3S
SMILES
C1=CC=C2C(=C1)N=C(S2)/C(=C/C3=CC=C(O3)C4=C(C=C(C=C4)Cl)[N+](=O)[O-])/C#N
InChI
InChI=1S/C20H10ClN3O3S/c21-13-5-7-15(17(10-13)24(25)26)18-8-6-14(27-18)9-12(11-22)20-23-16-3-1-2-4-19(16)28-20/h1-10H/b12-9+
InChIKey
HBVLYYHYHDYEOT-FMIVXFBMSA-N
Compound name
(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.01315 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.02043 212.1
[M+Na]+ 430.00237 224.0
[M-H]- 406.00587 220.5
[M+NH4]+ 425.04697 223.2
[M+K]+ 445.97631 211.7
[M+H-H2O]+ 390.01041 201.9
[M+HCOO]- 452.01135 223.1
[M+CH3COO]- 466.02700 220.7
[M+Na-2H]- 427.98782 211.1
[M]+ 407.01260 211.5
[M]- 407.01370 211.5
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.