CID 5469256

Nsc684968

Structural Information

Molecular Formula
C21H11ClN2O2S
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CSC(=N3)/C(=C/C4=CC=C(C=C4)Cl)/C#N
InChI
InChI=1S/C21H11ClN2O2S/c22-16-7-5-13(6-8-16)9-15(11-23)20-24-18(12-27-20)17-10-14-3-1-2-4-19(14)26-21(17)25/h1-10,12H/b15-9+
InChIKey
JGSVYPQYYKAXJW-OQLLNIDSSA-N
Compound name
(E)-3-(4-chlorophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

390.02298 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.03026 201.8
[M+Na]+ 413.01220 216.9
[M-H]- 389.01570 210.4
[M+NH4]+ 408.05680 213.4
[M+K]+ 428.98614 206.7
[M+H-H2O]+ 373.02024 187.3
[M+HCOO]- 435.02118 211.8
[M+CH3COO]- 449.03683 211.2
[M+Na-2H]- 410.99765 201.5
[M]+ 390.02243 203.2
[M]- 390.02353 203.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.