CID 5469260

Nsc684983

Structural Information

Molecular Formula
C22H14N2O3S
SMILES
COC1=CC=C(C=C1)/C=C(\C#N)/C2=NC(=CS2)C3=CC4=CC=CC=C4OC3=O
InChI
InChI=1S/C22H14N2O3S/c1-26-17-8-6-14(7-9-17)10-16(12-23)21-24-19(13-28-21)18-11-15-4-2-3-5-20(15)27-22(18)25/h2-11,13H,1H3/b16-10+
InChIKey
JTORYCJGTIZNQS-MHWRWJLKSA-N
Compound name
(E)-3-(4-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.0725 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.07978 201.6
[M+Na]+ 409.06172 215.2
[M-H]- 385.06522 210.2
[M+NH4]+ 404.10632 212.3
[M+K]+ 425.03566 206.8
[M+H-H2O]+ 369.06976 186.3
[M+HCOO]- 431.07070 215.7
[M+CH3COO]- 445.08635 210.8
[M+Na-2H]- 407.04717 201.6
[M]+ 386.07195 202.4
[M]- 386.07305 202.4
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.