CID 5469261

Nsc684984

Structural Information

Molecular Formula
C23H17N3O2S
SMILES
CN(C)C1=CC=C(C=C1)/C=C(\C#N)/C2=NC(=CS2)C3=CC4=CC=CC=C4OC3=O
InChI
InChI=1S/C23H17N3O2S/c1-26(2)18-9-7-15(8-10-18)11-17(13-24)22-25-20(14-29-22)19-12-16-5-3-4-6-21(16)28-23(19)27/h3-12,14H,1-2H3/b17-11+
InChIKey
RZVDFFDMRTUESQ-GZTJUZNOSA-N
Compound name
(E)-3-[4-(dimethylamino)phenyl]-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

399.10416 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.11144 207.8
[M+Na]+ 422.09338 220.2
[M-H]- 398.09688 217.1
[M+NH4]+ 417.13798 218.2
[M+K]+ 438.06732 212.3
[M+H-H2O]+ 382.10142 191.8
[M+HCOO]- 444.10236 222.4
[M+CH3COO]- 458.11801 216.5
[M+Na-2H]- 420.07883 207.1
[M]+ 399.10361 208.1
[M]- 399.10471 208.1
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.