CID 5272650

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

Structural Information

Molecular Formula
C18H16O3
SMILES
CCOC(=O)C1=CC=C(C=C1)C2=CC3=CC=CC=C3OC2
InChI
InChI=1S/C18H16O3/c1-2-20-18(19)14-9-7-13(8-10-14)16-11-15-5-3-4-6-17(15)21-12-16/h3-11H,2,12H2,1H3
InChIKey
XTGBVWSWHWSAQE-UHFFFAOYSA-N
Compound name
ethyl 4-(2H-chromen-3-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.10995 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11723 163.7
[M+Na]+ 303.09917 170.9
[M-H]- 279.10267 171.8
[M+NH4]+ 298.14377 179.0
[M+K]+ 319.07311 168.3
[M+H-H2O]+ 263.10721 155.5
[M+HCOO]- 325.10815 184.0
[M+CH3COO]- 339.12380 199.9
[M+Na-2H]- 301.08462 169.9
[M]+ 280.10940 165.7
[M]- 280.11050 165.7
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.