CID 34215

Brn 1256977

Structural Information

Molecular Formula
C15H14O4
SMILES
C#CCOCC1CC(C(=O)O1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H14O4/c1-2-8-18-10-12-9-13(15(17)19-12)14(16)11-6-4-3-5-7-11/h1,3-7,12-13H,8-10H2
InChIKey
MFTOKJCYWOVCDH-UHFFFAOYSA-N
Compound name
3-benzoyl-5-(prop-2-ynoxymethyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.0892 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09648 157.3
[M+Na]+ 281.07842 166.8
[M-H]- 257.08192 162.0
[M+NH4]+ 276.12302 172.3
[M+K]+ 297.05236 162.4
[M+H-H2O]+ 241.08646 144.6
[M+HCOO]- 303.08740 173.1
[M+CH3COO]- 317.10305 200.5
[M+Na-2H]- 279.06387 158.2
[M]+ 258.08865 153.5
[M]- 258.08975 153.5
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.