CID 5275904

1(3h)-isobenzofuranone, 3-[(benzoyloxy)methyl]-, (3s)-

Structural Information

Molecular Formula
C16H12O4
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2C3=CC=CC=C3C(=O)O2
InChI
InChI=1S/C16H12O4/c17-15(11-6-2-1-3-7-11)19-10-14-12-8-4-5-9-13(12)16(18)20-14/h1-9,14H,10H2/t14-/m1/s1
InChIKey
QBLXCKOUNWURKQ-CQSZACIVSA-N
Compound name
[(1S)-3-oxo-1H-2-benzofuran-1-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.07355 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08083 157.8
[M+Na]+ 291.06277 165.9
[M-H]- 267.06627 166.4
[M+NH4]+ 286.10737 175.5
[M+K]+ 307.03671 163.9
[M+H-H2O]+ 251.07081 151.1
[M+HCOO]- 313.07175 180.0
[M+CH3COO]- 327.08740 195.1
[M+Na-2H]- 289.04822 162.6
[M]+ 268.07300 160.8
[M]- 268.07410 160.8
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

No patent data available for this compound.