CID 11302540

5-(4-phenoxybutoxy)psoralen

Structural Information

Molecular Formula
C21H18O5
SMILES
C1=CC=C(C=C1)OCCCCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4
InChI
InChI=1S/C21H18O5/c22-20-9-8-16-19(26-20)14-18-17(10-13-24-18)21(16)25-12-5-4-11-23-15-6-2-1-3-7-15/h1-3,6-10,13-14H,4-5,11-12H2
InChIKey
KINMYBBFQRSVLL-UHFFFAOYSA-N
Compound name
4-(4-phenoxybutoxy)furo[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

110
Patents

350.11542 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12270 179.4
[M+Na]+ 373.10464 189.3
[M-H]- 349.10814 189.8
[M+NH4]+ 368.14924 193.4
[M+K]+ 389.07858 187.2
[M+H-H2O]+ 333.11268 171.3
[M+HCOO]- 395.11362 202.1
[M+CH3COO]- 409.12927 192.0
[M+Na-2H]- 371.09009 186.8
[M]+ 350.11487 189.0
[M]- 350.11597 189.0
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