CID 16205230

70546-12-2

Structural Information

Molecular Formula
C21H16ClN3O3
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C3=NC4=C(O3)C=CC(=C4)Cl)C#N
InChI
InChI=1S/C21H16ClN3O3/c1-3-25(4-2)13-6-7-14-15(11-23)19(21(26)28-18(14)10-13)20-24-16-9-12(22)5-8-17(16)27-20/h5-10H,3-4H2,1-2H3
InChIKey
AMMKISDXNUDHFE-UHFFFAOYSA-N
Compound name
3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

393.088 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.09528 198.0
[M+Na]+ 416.07722 212.8
[M-H]- 392.08072 205.7
[M+NH4]+ 411.12182 209.0
[M+K]+ 432.05116 205.4
[M+H-H2O]+ 376.08526 182.6
[M+HCOO]- 438.08620 212.0
[M+CH3COO]- 452.10185 207.9
[M+Na-2H]- 414.06267 200.6
[M]+ 393.08745 202.5
[M]- 393.08855 202.5
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

patents stripe