CID 138418

Propyl 2,2-dimethylpropanoate

Structural Information

Molecular Formula
C8H16O2
SMILES
CCCOC(=O)C(C)(C)C
InChI
InChI=1S/C8H16O2/c1-5-6-10-7(9)8(2,3)4/h5-6H2,1-4H3
InChIKey
QMKUYPGVVVLYSR-UHFFFAOYSA-N
Compound name
propyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2530
Patents

144.11504 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 132.4
[M+Na]+ 167.10426 139.6
[M-H]- 143.10776 133.0
[M+NH4]+ 162.14886 154.4
[M+K]+ 183.07820 140.1
[M+H-H2O]+ 127.11230 128.5
[M+HCOO]- 189.11324 153.8
[M+CH3COO]- 203.12889 176.1
[M+Na-2H]- 165.08971 138.0
[M]+ 144.11449 135.5
[M]- 144.11559 135.5
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