CID 373064

Nsc648896

Structural Information

Molecular Formula
C22H21ClO5
SMILES
CCOC(=O)C(C)(C)OC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C22H21ClO5/c1-5-26-21(25)22(3,4)28-16-10-11-17-13(2)19(20(24)27-18(17)12-16)14-6-8-15(23)9-7-14/h6-12H,5H2,1-4H3
InChIKey
PYVKTIMKUAWJIG-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl]oxy-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.10776 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11504 192.6
[M+Na]+ 423.09698 202.6
[M-H]- 399.10048 201.6
[M+NH4]+ 418.14158 204.7
[M+K]+ 439.07092 199.3
[M+H-H2O]+ 383.10502 184.9
[M+HCOO]- 445.10596 207.1
[M+CH3COO]- 459.12161 222.9
[M+Na-2H]- 421.08243 196.2
[M]+ 400.10721 202.7
[M]- 400.10831 202.7
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

No patent data available for this compound.