CID 5272645

Ethyl 4-chroman-3-ylbenzoate

Structural Information

Molecular Formula
C18H18O3
SMILES
CCOC(=O)C1=CC=C(C=C1)C2CC3=CC=CC=C3OC2
InChI
InChI=1S/C18H18O3/c1-2-20-18(19)14-9-7-13(8-10-14)16-11-15-5-3-4-6-17(15)21-12-16/h3-10,16H,2,11-12H2,1H3
InChIKey
IYCNHJFRSFJWMK-UHFFFAOYSA-N
Compound name
ethyl 4-(3,4-dihydro-2H-chromen-3-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.12558 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.13286 164.8
[M+Na]+ 305.11480 170.8
[M-H]- 281.11830 172.4
[M+NH4]+ 300.15940 179.9
[M+K]+ 321.08874 168.4
[M+H-H2O]+ 265.12284 156.5
[M+HCOO]- 327.12378 183.6
[M+CH3COO]- 341.13943 200.3
[M+Na-2H]- 303.10025 169.9
[M]+ 282.12503 165.2
[M]- 282.12613 165.2
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.