CID 84158

1,2-benzenedimethanol, diacetate

Structural Information

Molecular Formula
C12H14O4
SMILES
CC(=O)OCC1=CC=CC=C1COC(=O)C
InChI
InChI=1S/C12H14O4/c1-9(13)15-7-11-5-3-4-6-12(11)8-16-10(2)14/h3-6H,7-8H2,1-2H3
InChIKey
YNKVLCZAXFESIR-UHFFFAOYSA-N
Compound name
[2-(acetyloxymethyl)phenyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

222.0892 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 147.6
[M+Na]+ 245.078418 154.8
[M-H]- 221.081924 151.3
[M+NH4]+ 240.123023 166.0
[M+K]+ 261.052358 154.1
[M+H-H2O]+ 205.086460 141.4
[M+HCOO]- 267.087401 170.6
[M+CH3COO]- 281.103051 188.2
[M+Na-2H]- 243.063866 151.2
[M]+ 222.08865142 152.1
[M]- 222.08974858 152.1
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