CID 5469262

Nsc684985

Structural Information

Molecular Formula
C21H11FN2O2S
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CSC(=N3)/C(=C/C4=CC=C(C=C4)F)/C#N
InChI
InChI=1S/C21H11FN2O2S/c22-16-7-5-13(6-8-16)9-15(11-23)20-24-18(12-27-20)17-10-14-3-1-2-4-19(14)26-21(17)25/h1-10,12H/b15-9+
InChIKey
QWECBUMJIXTOGY-OQLLNIDSSA-N
Compound name
(E)-3-(4-fluorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

374.05252 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.05980 196.1
[M+Na]+ 397.04174 210.3
[M-H]- 373.04524 203.4
[M+NH4]+ 392.08634 207.3
[M+K]+ 413.01568 201.1
[M+H-H2O]+ 357.04978 180.2
[M+HCOO]- 419.05072 209.3
[M+CH3COO]- 433.06637 205.3
[M+Na-2H]- 395.02719 195.9
[M]+ 374.05197 194.6
[M]- 374.05307 194.6
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.