CID 2909428

2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-5,6,7,8-tetrahydro-4h-chromene-3-carbonitrile

Structural Information

Molecular Formula
C16H12ClFN2O2
SMILES
C1CC2=C(C(C(=C(O2)N)C#N)C3=C(C=CC=C3Cl)F)C(=O)C1
InChI
InChI=1S/C16H12ClFN2O2/c17-9-3-1-4-10(18)14(9)13-8(7-19)16(20)22-12-6-2-5-11(21)15(12)13/h1,3-4,13H,2,5-6,20H2
InChIKey
NMQCHOZUYKHYHV-UHFFFAOYSA-N
Compound name
2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

318.05713 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.06441 172.9
[M+Na]+ 341.04635 185.5
[M-H]- 317.04985 178.1
[M+NH4]+ 336.09095 186.4
[M+K]+ 357.02029 177.6
[M+H-H2O]+ 301.05439 159.4
[M+HCOO]- 363.05533 183.8
[M+CH3COO]- 377.07098 182.7
[M+Na-2H]- 339.03180 174.3
[M]+ 318.05658 166.8
[M]- 318.05768 166.8
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.