CID 519334

Tert-butyl 2-methylpropanoate

Structural Information

Molecular Formula
C8H16O2
SMILES
CC(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C8H16O2/c1-6(2)7(9)10-8(3,4)5/h6H,1-5H3
InChIKey
KVWOTUDBCFBGFJ-UHFFFAOYSA-N
Compound name
tert-butyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4404
Patents

144.11504 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 131.9
[M+Na]+ 167.10426 138.8
[M-H]- 143.10776 132.5
[M+NH4]+ 162.14886 153.9
[M+K]+ 183.07820 139.8
[M+H-H2O]+ 127.11230 128.1
[M+HCOO]- 189.11324 152.3
[M+CH3COO]- 203.12889 176.9
[M+Na-2H]- 165.08971 136.3
[M]+ 144.11449 134.3
[M]- 144.11559 134.3
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