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

55
Patents

222.0892 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 147.6
[M+Na]+ 245.07842 154.8
[M-H]- 221.08192 151.3
[M+NH4]+ 240.12302 166.0
[M+K]+ 261.05236 154.1
[M+H-H2O]+ 205.08646 141.4
[M+HCOO]- 267.08740 170.6
[M+CH3COO]- 281.10305 188.2
[M+Na-2H]- 243.06387 151.2
[M]+ 222.08865 152.1
[M]- 222.08975 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