CID 13455774

147030-50-0

Structural Information

Molecular Formula
C19H17IO3
SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C=C3)O)I
InChI
InChI=1S/C19H17IO3/c1-2-3-7-17-18(13-6-4-5-8-16(13)23-17)19(22)12-9-10-15(21)14(20)11-12/h4-6,8-11,21H,2-3,7H2,1H3
InChIKey
SPJWRQCARFHMEB-UHFFFAOYSA-N
Compound name
(2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

50
Patents

420.02225 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.02953 182.9
[M+Na]+ 443.01147 185.1
[M-H]- 419.01497 183.1
[M+NH4]+ 438.05607 193.8
[M+K]+ 458.98541 186.9
[M+H-H2O]+ 403.01951 172.2
[M+HCOO]- 465.02045 199.3
[M+CH3COO]- 479.03610 212.5
[M+Na-2H]- 440.99692 173.6
[M]+ 420.02170 184.9
[M]- 420.02280 184.9
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.