CID 103014

Benfurodil

Structural Information

Molecular Formula
C15H14O4
SMILES
CC1=C(OC2=C1C=C(C=C2)C3=CC(=O)OC3)C(C)O
InChI
InChI=1S/C15H14O4/c1-8-12-5-10(11-6-14(17)18-7-11)3-4-13(12)19-15(8)9(2)16/h3-6,9,16H,7H2,1-2H3
InChIKey
MQNWWJVIEQBJJO-UHFFFAOYSA-N
Compound name
3-[2-(1-hydroxyethyl)-3-methyl-1-benzofuran-5-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

162
Patents

258.0892 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.096476 155.5
[M+Na]+ 281.078418 166.0
[M-H]- 257.081924 164.7
[M+NH4]+ 276.123023 174.2
[M+K]+ 297.052358 164.9
[M+H-H2O]+ 241.086460 151.3
[M+HCOO]- 303.087401 177.5
[M+CH3COO]- 317.103051 193.6
[M+Na-2H]- 279.063866 158.2
[M]+ 258.08865142 160.9
[M]- 258.08974858 160.9
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