CID 14218

1115-20-4

Structural Information

Molecular Formula
C10H20O4
SMILES
CC(C)(CO)COC(=O)C(C)(C)CO
InChI
InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3
InChIKey
SZCWBURCISJFEZ-UHFFFAOYSA-N
Compound name
(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

16039
Patents

204.13615 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.14343 148.0
[M+Na]+ 227.12537 153.6
[M-H]- 203.12887 145.4
[M+NH4]+ 222.16997 165.9
[M+K]+ 243.09931 153.2
[M+H-H2O]+ 187.13341 144.3
[M+HCOO]- 249.13435 164.5
[M+CH3COO]- 263.15000 182.0
[M+Na-2H]- 225.11082 152.5
[M]+ 204.13560 150.4
[M]- 204.13670 150.4
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