CID 5272643

Ethyl 4-(6-chlorochroman-3-yl)benzoate

Structural Information

Molecular Formula
C18H17ClO3
SMILES
CCOC(=O)C1=CC=C(C=C1)C2CC3=C(C=CC(=C3)Cl)OC2
InChI
InChI=1S/C18H17ClO3/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/h3-8,10,15H,2,9,11H2,1H3
InChIKey
WGFHFCYOHCFPQR-UHFFFAOYSA-N
Compound name
ethyl 4-(6-chloro-3,4-dihydro-2H-chromen-3-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0866 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.09388 171.5
[M+Na]+ 339.07582 179.4
[M-H]- 315.07932 179.3
[M+NH4]+ 334.12042 186.6
[M+K]+ 355.04976 175.4
[M+H-H2O]+ 299.08386 164.2
[M+HCOO]- 361.08480 185.8
[M+CH3COO]- 375.10045 205.1
[M+Na-2H]- 337.06127 175.5
[M]+ 316.08605 174.8
[M]- 316.08715 174.8
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.