CID 5469255

Nsc684967

Structural Information

Molecular Formula
C21H12N2O2S
SMILES
C1=CC=C(C=C1)/C=C(\C#N)/C2=NC(=CS2)C3=CC4=CC=CC=C4OC3=O
InChI
InChI=1S/C21H12N2O2S/c22-12-16(10-14-6-2-1-3-7-14)20-23-18(13-26-20)17-11-15-8-4-5-9-19(15)25-21(17)24/h1-11,13H/b16-10+
InChIKey
JUBIEYVDBZOHNL-MHWRWJLKSA-N
Compound name
(E)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.06195 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.06923 194.8
[M+Na]+ 379.05117 208.5
[M-H]- 355.05467 203.2
[M+NH4]+ 374.09577 206.6
[M+K]+ 395.02511 199.5
[M+H-H2O]+ 339.05921 179.7
[M+HCOO]- 401.06015 209.1
[M+CH3COO]- 415.07580 204.4
[M+Na-2H]- 377.03662 195.7
[M]+ 356.06140 193.8
[M]- 356.06250 193.8
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.