CID 5856370

Nsc648372

Structural Information

Molecular Formula
C19H14ClNO4
SMILES
CC1(CC(=C(C(=O)O1)C#N)/C=C/C2=COC3=C(C2=O)C=C(C=C3)Cl)C
InChI
InChI=1S/C19H14ClNO4/c1-19(2)8-11(15(9-21)18(23)25-19)3-4-12-10-24-16-6-5-13(20)7-14(16)17(12)22/h3-7,10H,8H2,1-2H3/b4-3+
InChIKey
NYMNTQXZAHOQOH-ONEGZZNKSA-N
Compound name
4-[(E)-2-(6-chloro-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.06113 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.06841 180.9
[M+Na]+ 378.05035 195.7
[M-H]- 354.05385 188.9
[M+NH4]+ 373.09495 194.3
[M+K]+ 394.02429 188.5
[M+H-H2O]+ 338.05839 168.0
[M+HCOO]- 400.05933 192.7
[M+CH3COO]- 414.07498 221.8
[M+Na-2H]- 376.03580 184.8
[M]+ 355.06058 181.6
[M]- 355.06168 181.6
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.