CID 5792330

2-(4-(2h-chromen-3-yl)-1,3-thiazol-2-yl)-3-(2-nitrophenyl)acrylonitrile

Structural Information

Molecular Formula
C21H13N3O3S
SMILES
C1C(=CC2=CC=CC=C2O1)C3=CSC(=N3)/C(=C/C4=CC=CC=C4[N+](=O)[O-])/C#N
InChI
InChI=1S/C21H13N3O3S/c22-11-16(9-14-5-1-3-7-19(14)24(25)26)21-23-18(13-28-21)17-10-15-6-2-4-8-20(15)27-12-17/h1-10,13H,12H2/b16-9+
InChIKey
DHOIKKPAVYWGKK-CXUHLZMHSA-N
Compound name
(E)-2-[4-(2H-chromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.06775 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.07503 203.1
[M+Na]+ 410.05697 211.8
[M-H]- 386.06047 210.3
[M+NH4]+ 405.10157 212.0
[M+K]+ 426.03091 200.0
[M+H-H2O]+ 370.06501 191.3
[M+HCOO]- 432.06595 214.9
[M+CH3COO]- 446.08160 219.8
[M+Na-2H]- 408.04242 204.1
[M]+ 387.06720 197.0
[M]- 387.06830 197.0
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.