CID 2289313

1,4-dibenzoyloxy-2-butyne

Structural Information

Molecular Formula
C18H14O4
SMILES
C1=CC=C(C=C1)C(=O)OCC#CCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H14O4/c19-17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20)16-11-5-2-6-12-16/h1-6,9-12H,13-14H2
InChIKey
QFMWXECDLWDFTN-UHFFFAOYSA-N
Compound name
4-benzoyloxybut-2-ynyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

275
Patents

294.0892 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.096476 173.1
[M+Na]+ 317.078418 181.3
[M-H]- 293.081924 176.6
[M+NH4]+ 312.123023 185.7
[M+K]+ 333.052358 175.3
[M+H-H2O]+ 277.086460 158.8
[M+HCOO]- 339.087401 189.5
[M+CH3COO]- 353.103051 204.2
[M+Na-2H]- 315.063866 174.9
[M]+ 294.08865142 169.5
[M]- 294.08974858 169.5
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