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]+ 399.09938 190.3
[M+Na]+ 421.08132 199.1
[M-H]- 397.08482 199.2
[M+NH4]+ 416.12592 202.8
[M+K]+ 437.05526 195.1
[M+H-H2O]+ 381.08936 181.6
[M+HCOO]- 443.09030 203.1
[M+CH3COO]- 457.10595 200.7
[M+Na-2H]- 419.06677 193.8
[M]+ 398.09155 196.6
[M]- 398.09265 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.