CID 2891528

Methyl 4-{[(2-chloro-6-oxo-7,8,9,10-tetrahydro-6h-benzo[c]chromen-3-yl)oxy]methyl}benzoate

Structural Information

Molecular Formula
C22H19ClO5
SMILES
COC(=O)C1=CC=C(C=C1)COC2=C(C=C3C4=C(CCCC4)C(=O)OC3=C2)Cl
InChI
InChI=1S/C22H19ClO5/c1-26-21(24)14-8-6-13(7-9-14)12-27-20-11-19-17(10-18(20)23)15-4-2-3-5-16(15)22(25)28-19/h6-11H,2-5,12H2,1H3
InChIKey
JLKZANYXBGEUHG-UHFFFAOYSA-N
Compound name
methyl 4-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.0921 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.099376 190.3
[M+Na]+ 421.081318 199.1
[M-H]- 397.084824 199.2
[M+NH4]+ 416.125923 202.8
[M+K]+ 437.055258 195.1
[M+H-H2O]+ 381.089360 181.6
[M+HCOO]- 443.090301 203.1
[M+CH3COO]- 457.105951 200.7
[M+Na-2H]- 419.066766 193.8
[M]+ 398.09155142 196.6
[M]- 398.09264858 196.6
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.