CID 112423

2h-1-benzopyran-4-carbonitrile, 7-(diethylamino)-3-(5-methyl-2-benzoxazolyl)-2-oxo-

Structural Information

Molecular Formula
C22H19N3O3
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C3=NC4=C(O3)C=CC(=C4)C)C#N
InChI
InChI=1S/C22H19N3O3/c1-4-25(5-2)14-7-8-15-16(12-23)20(22(26)28-19(15)11-14)21-24-17-10-13(3)6-9-18(17)27-21/h6-11H,4-5H2,1-3H3
InChIKey
CKIQLEUCLJONJL-UHFFFAOYSA-N
Compound name
7-(diethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

373.14264 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14992 194.6
[M+Na]+ 396.13186 208.2
[M-H]- 372.13536 202.4
[M+NH4]+ 391.17646 205.5
[M+K]+ 412.10580 202.0
[M+H-H2O]+ 356.13990 178.6
[M+HCOO]- 418.14084 212.4
[M+CH3COO]- 432.15649 204.5
[M+Na-2H]- 394.11731 197.3
[M]+ 373.14209 197.2
[M]- 373.14319 197.2
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