CID 523483

Tert-butyl 2-methylbutanoate

Structural Information

Molecular Formula
C9H18O2
SMILES
CCC(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C9H18O2/c1-6-7(2)8(10)11-9(3,4)5/h7H,6H2,1-5H3
InChIKey
LPSJKZWOLKMCCA-UHFFFAOYSA-N
Compound name
tert-butyl 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1301
Patents

158.13068 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.137956 136.6
[M+Na]+ 181.119898 143.2
[M-H]- 157.123404 137.1
[M+NH4]+ 176.164503 158.1
[M+K]+ 197.093838 144.0
[M+H-H2O]+ 141.127940 132.7
[M+HCOO]- 203.128881 156.8
[M+CH3COO]- 217.144531 180.0
[M+Na-2H]- 179.105346 140.6
[M]+ 158.13013142 139.5
[M]- 158.13122858 139.5
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