CID 20169

Neopentyl glycol dibenzoate

Structural Information

Molecular Formula
C19H20O4
SMILES
CC(C)(COC(=O)C1=CC=CC=C1)COC(=O)C2=CC=CC=C2
InChI
InChI=1S/C19H20O4/c1-19(2,13-22-17(20)15-9-5-3-6-10-15)14-23-18(21)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3
InChIKey
DYJIIMFHSZKBDY-UHFFFAOYSA-N
Compound name
(3-benzoyloxy-2,2-dimethylpropyl) benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2489
Patents

312.13617 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14345 174.1
[M+Na]+ 335.12539 178.8
[M-H]- 311.12889 180.1
[M+NH4]+ 330.16999 187.9
[M+K]+ 351.09933 176.4
[M+H-H2O]+ 295.13343 166.0
[M+HCOO]- 357.13437 194.4
[M+CH3COO]- 371.15002 204.2
[M+Na-2H]- 333.11084 177.9
[M]+ 312.13562 177.3
[M]- 312.13672 177.3
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