CID 54691239

Schembl7373072

Structural Information

Molecular Formula
C21H18O3
SMILES
C1CC1C(C2=CC=CC=C2)C3=C(/C(=C/C4=CC=CC=C4)/OC3=O)O
InChI
InChI=1S/C21H18O3/c22-20-17(13-14-7-3-1-4-8-14)24-21(23)19(20)18(16-11-12-16)15-9-5-2-6-10-15/h1-10,13,16,18,22H,11-12H2/b17-13-
InChIKey
YQTSYQHBBGQBFU-LGMDPLHJSA-N
Compound name
(5Z)-5-benzylidene-3-[cyclopropyl(phenyl)methyl]-4-hydroxyfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

318.12558 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13286 167.1
[M+Na]+ 341.11480 175.3
[M-H]- 317.11830 179.7
[M+NH4]+ 336.15940 176.3
[M+K]+ 357.08874 170.8
[M+H-H2O]+ 301.12284 159.8
[M+HCOO]- 363.12378 188.0
[M+CH3COO]- 377.13943 178.6
[M+Na-2H]- 339.10025 168.3
[M]+ 318.12503 168.8
[M]- 318.12613 168.8
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