CID 5912751

Nsc648376

Structural Information

Molecular Formula
C18H12ClNO4
SMILES
CC1(C(=C(C(=O)O1)C#N)/C=C/C2=COC3=C(C2=O)C=C(C=C3)Cl)C
InChI
InChI=1S/C18H12ClNO4/c1-18(2)14(13(8-20)17(22)24-18)5-3-10-9-23-15-6-4-11(19)7-12(15)16(10)21/h3-7,9H,1-2H3/b5-3+
InChIKey
OSJPOPLWXBQLLX-HWKANZROSA-N
Compound name
4-[(E)-2-(6-chloro-4-oxochromen-3-yl)ethenyl]-5,5-dimethyl-2-oxofuran-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.04547 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.05275 177.7
[M+Na]+ 364.03469 193.7
[M-H]- 340.03819 186.1
[M+NH4]+ 359.07929 193.4
[M+K]+ 380.00863 186.1
[M+H-H2O]+ 324.04273 165.9
[M+HCOO]- 386.04367 191.7
[M+CH3COO]- 400.05932 218.5
[M+Na-2H]- 362.02014 180.6
[M]+ 341.04492 180.0
[M]- 341.04602 180.0
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.