CID 55750

4h-1-benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C23H25NO4
SMILES
CCN(CC)CCOC(=O)CC1=C2C(=CC=C1)C(=O)C=C(O2)C3=CC=CC=C3
InChI
InChI=1S/C23H25NO4/c1-3-24(4-2)13-14-27-22(26)15-18-11-8-12-19-20(25)16-21(28-23(18)19)17-9-6-5-7-10-17/h5-12,16H,3-4,13-15H2,1-2H3
InChIKey
ZMLZQKCBYPEYMG-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-(4-oxo-2-phenylchromen-8-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

379.17834 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.18562 193.2
[M+Na]+ 402.16756 199.2
[M-H]- 378.17106 202.2
[M+NH4]+ 397.21216 204.7
[M+K]+ 418.14150 196.9
[M+H-H2O]+ 362.17560 183.2
[M+HCOO]- 424.17654 214.8
[M+CH3COO]- 438.19219 225.4
[M+Na-2H]- 400.15301 196.5
[M]+ 379.17779 199.8
[M]- 379.17889 199.8
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

patents stripe