CID 3075261

173469-86-8

Structural Information

Molecular Formula
C27H23ClO5
SMILES
CCC(C1=CC2=C(C=C1)OC(=C(C2=O)OCC3=CC=CC=C3)C4=CC=C(C=C4)Cl)C(=O)OC
InChI
InChI=1S/C27H23ClO5/c1-3-21(27(30)31-2)19-11-14-23-22(15-19)24(29)26(32-16-17-7-5-4-6-8-17)25(33-23)18-9-12-20(28)13-10-18/h4-15,21H,3,16H2,1-2H3
InChIKey
RAOUUVVJZANJPH-UHFFFAOYSA-N
Compound name
methyl 2-[2-(4-chlorophenyl)-4-oxo-3-phenylmethoxychromen-6-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1234 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.13068 211.4
[M+Na]+ 485.11262 219.5
[M-H]- 461.11612 222.6
[M+NH4]+ 480.15722 219.8
[M+K]+ 501.08656 215.1
[M+H-H2O]+ 445.12066 201.0
[M+HCOO]- 507.12160 225.8
[M+CH3COO]- 521.13725 234.0
[M+Na-2H]- 483.09807 212.1
[M]+ 462.12285 220.1
[M]- 462.12395 220.1
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.