CID 5272647

Ethyl 4-(6-chloro-2h-chromen-3-yl)benzoate

Structural Information

Molecular Formula
C18H15ClO3
SMILES
CCOC(=O)C1=CC=C(C=C1)C2=CC3=C(C=CC(=C3)Cl)OC2
InChI
InChI=1S/C18H15ClO3/c1-2-21-18(20)13-5-3-12(4-6-13)15-9-14-10-16(19)7-8-17(14)22-11-15/h3-10H,2,11H2,1H3
InChIKey
YKOYKXFSLAVVRF-UHFFFAOYSA-N
Compound name
ethyl 4-(6-chloro-2H-chromen-3-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.07098 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07826 170.4
[M+Na]+ 337.06020 179.3
[M-H]- 313.06370 178.6
[M+NH4]+ 332.10480 185.6
[M+K]+ 353.03414 175.1
[M+H-H2O]+ 297.06824 163.0
[M+HCOO]- 359.06918 186.1
[M+CH3COO]- 373.08483 182.4
[M+Na-2H]- 335.04565 175.4
[M]+ 314.07043 175.2
[M]- 314.07153 175.2
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.