CID 54683990

Clocoumarol

Structural Information

Molecular Formula
C21H21ClO3
SMILES
CCCC(C1=CC=C(C=C1)CCCl)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C21H21ClO3/c1-2-5-16(15-10-8-14(9-11-15)12-13-22)19-20(23)17-6-3-4-7-18(17)25-21(19)24/h3-4,6-11,16,23H,2,5,12-13H2,1H3
InChIKey
XEBSDNCEYSPGIU-UHFFFAOYSA-N
Compound name
3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

76
Patents

356.11792 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.12520 183.9
[M+Na]+ 379.10714 192.7
[M-H]- 355.11064 190.8
[M+NH4]+ 374.15174 196.9
[M+K]+ 395.08108 187.0
[M+H-H2O]+ 339.11518 176.3
[M+HCOO]- 401.11612 198.3
[M+CH3COO]- 415.13177 212.8
[M+Na-2H]- 377.09259 186.9
[M]+ 356.11737 189.7
[M]- 356.11847 189.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe