CID 11745089

Tert-butyl 2-methyl-3-oxobutanoate

Structural Information

Molecular Formula
C9H16O3
SMILES
CC(C(=O)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C9H16O3/c1-6(7(2)10)8(11)12-9(3,4)5/h6H,1-5H3
InChIKey
QIFZMFUCASLNCC-UHFFFAOYSA-N
Compound name
tert-butyl 2-methyl-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

172.10994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 137.2
[M+Na]+ 195.09916 143.8
[M-H]- 171.10266 137.8
[M+NH4]+ 190.14376 157.9
[M+K]+ 211.07310 144.9
[M+H-H2O]+ 155.10720 133.3
[M+HCOO]- 217.10814 156.8
[M+CH3COO]- 231.12379 181.9
[M+Na-2H]- 193.08461 140.1
[M]+ 172.10939 140.2
[M]- 172.11049 140.2
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