CID 98554

4(1h)-pyrimidinimine, 1-((6-chloro-2h-1-benzopyran-3-yl)carbonyl)-

Structural Information

Molecular Formula
C15H11ClN2O2
SMILES
C1C(=CC2=C(O1)C=CC(=C2)Cl)C(=O)N3C=CC(=N)C=C3
InChI
InChI=1S/C15H11ClN2O2/c16-12-1-2-14-10(8-12)7-11(9-20-14)15(19)18-5-3-13(17)4-6-18/h1-8,17H,9H2
InChIKey
XMMVIAWVYLIYRR-UHFFFAOYSA-N
Compound name
(6-chloro-2H-chromen-3-yl)-(4-imino-1-pyridinyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.0509 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.058176 162.2
[M+Na]+ 309.040118 171.8
[M-H]- 285.043624 169.3
[M+NH4]+ 304.084723 176.7
[M+K]+ 325.014058 166.8
[M+H-H2O]+ 269.048160 154.2
[M+HCOO]- 331.049101 178.5
[M+CH3COO]- 345.064751 174.2
[M+Na-2H]- 307.025566 169.1
[M]+ 286.05035142 163.6
[M]- 286.05144858 163.6
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.