CID 373066

Nsc648898

Structural Information

Molecular Formula
C27H22Cl2O5
SMILES
CCOC(=O)C(C)(C)OC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H22Cl2O5/c1-4-32-26(31)27(2,3)34-20-13-14-21-22(15-20)33-25(30)24(17-7-11-19(29)12-8-17)23(21)16-5-9-18(28)10-6-16/h5-15H,4H2,1-3H3
InChIKey
WTIYUMAXMMULOQ-UHFFFAOYSA-N
Compound name
ethyl 2-[3,4-bis(4-chlorophenyl)-2-oxochromen-7-yl]oxy-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.08444 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.09172 216.8
[M+Na]+ 519.07366 226.9
[M-H]- 495.07716 227.9
[M+NH4]+ 514.11826 225.1
[M+K]+ 535.04760 222.0
[M+H-H2O]+ 479.08170 207.5
[M+HCOO]- 541.08264 225.7
[M+CH3COO]- 555.09829 238.4
[M+Na-2H]- 517.05911 218.4
[M]+ 496.08389 227.8
[M]- 496.08499 227.8
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.