CID 54678487

3-(p-chloro-alpha-ethylbenzyl)-4-hydroxycoumarin

Structural Information

Molecular Formula
C18H15ClO3
SMILES
CCC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C18H15ClO3/c1-2-13(11-7-9-12(19)10-8-11)16-17(20)14-5-3-4-6-15(14)22-18(16)21/h3-10,13,20H,2H2,1H3
InChIKey
QGCOFSZSZWRICF-UHFFFAOYSA-N
Compound name
3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

314.07098 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07826 169.5
[M+Na]+ 337.06020 179.8
[M-H]- 313.06370 177.1
[M+NH4]+ 332.10480 184.4
[M+K]+ 353.03414 174.8
[M+H-H2O]+ 297.06824 162.7
[M+HCOO]- 359.06918 185.1
[M+CH3COO]- 373.08483 181.7
[M+Na-2H]- 335.04565 174.3
[M]+ 314.07043 174.5
[M]- 314.07153 174.5
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

patents stripe