CID 44435511

Chembl392061

Structural Information

Molecular Formula
C21H10ClF3N2OS
SMILES
C1=CC=C2C(=C1)N=C(S2)/C(=C/C3=CC=C(O3)C4=C(C=CC=C4Cl)C(F)(F)F)/C#N
InChI
InChI=1S/C21H10ClF3N2OS/c22-15-5-3-4-14(21(23,24)25)19(15)17-9-8-13(28-17)10-12(11-26)20-27-16-6-1-2-7-18(16)29-20/h1-10H/b12-10+
InChIKey
NGWCVYJPINKQIQ-ZRDIBKRKSA-N
Compound name
(E)-2-(1,3-benzothiazol-2-yl)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.01544 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.02272 205.7
[M+Na]+ 453.00466 220.9
[M-H]- 429.00816 211.2
[M+NH4]+ 448.04926 217.7
[M+K]+ 468.97860 210.7
[M+H-H2O]+ 413.01270 190.1
[M+HCOO]- 475.01364 212.3
[M+CH3COO]- 489.02929 214.2
[M+Na-2H]- 450.99011 202.4
[M]+ 430.01489 204.6
[M]- 430.01599 204.6
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.