CID 2839420

2,7-diamino-4-(2-chlorophenyl)-4h-chromene-3-carbonitrile

Structural Information

Molecular Formula
C16H12ClN3O
SMILES
C1=CC=C(C(=C1)C2C3=C(C=C(C=C3)N)OC(=C2C#N)N)Cl
InChI
InChI=1S/C16H12ClN3O/c17-13-4-2-1-3-10(13)15-11-6-5-9(19)7-14(11)21-16(20)12(15)8-18/h1-7,15H,19-20H2
InChIKey
KBIBJHDUEVADKZ-UHFFFAOYSA-N
Compound name
2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

297.0669 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.074176 175.7
[M+Na]+ 320.056118 188.3
[M-H]- 296.059624 181.7
[M+NH4]+ 315.100723 189.3
[M+K]+ 336.030058 180.3
[M+H-H2O]+ 280.064160 162.6
[M+HCOO]- 342.065101 189.8
[M+CH3COO]- 356.080751 185.7
[M+Na-2H]- 318.041566 178.8
[M]+ 297.06635142 170.6
[M]- 297.06744858 170.6
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.