CID 2838901

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

Structural Information

Molecular Formula
C16H11Cl2N3O
SMILES
C1=CC2=C(C=C1N)OC(=C(C2C3=C(C=C(C=C3)Cl)Cl)C#N)N
InChI
InChI=1S/C16H11Cl2N3O/c17-8-1-3-10(13(18)5-8)15-11-4-2-9(20)6-14(11)22-16(21)12(15)7-19/h1-6,15H,20-21H2
InChIKey
OCNISWAUBSKCDQ-UHFFFAOYSA-N
Compound name
2,7-diamino-4-(2,4-dichlorophenyl)-4H-chromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

331.02792 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.035196 182.8
[M+Na]+ 354.017138 196.5
[M-H]- 330.020644 188.3
[M+NH4]+ 349.061743 195.9
[M+K]+ 369.991078 187.7
[M+H-H2O]+ 314.025180 170.8
[M+HCOO]- 376.026121 192.4
[M+CH3COO]- 390.041771 192.3
[M+Na-2H]- 352.002586 184.4
[M]+ 331.02737142 179.4
[M]- 331.02846858 179.4
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.