CID 5895945

3-(4-methylphenyl)-2-[4-(2-oxo-2h-chromen-3-yl)-1,3-thiazol-2-yl]acrylonitrile

Structural Information

Molecular Formula
C22H14N2O2S
SMILES
CC1=CC=C(C=C1)/C=C(\C#N)/C2=NC(=CS2)C3=CC4=CC=CC=C4OC3=O
InChI
InChI=1S/C22H14N2O2S/c1-14-6-8-15(9-7-14)10-17(12-23)21-24-19(13-27-21)18-11-16-4-2-3-5-20(16)26-22(18)25/h2-11,13H,1H3/b17-10+
InChIKey
NHXUPBWAORSKDA-LICLKQGHSA-N
Compound name
(E)-3-(4-methylphenyl)-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

370.0776 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.08488 199.1
[M+Na]+ 393.06682 213.0
[M-H]- 369.07032 207.7
[M+NH4]+ 388.11142 210.5
[M+K]+ 409.04076 203.9
[M+H-H2O]+ 353.07486 184.0
[M+HCOO]- 415.07580 213.0
[M+CH3COO]- 429.09145 208.5
[M+Na-2H]- 391.05227 198.9
[M]+ 370.07705 198.7
[M]- 370.07815 198.7
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.