CID 11708137

Tert-butyl 2,2-dimethyl-3-oxopropanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

172.10994 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 136.8
[M+Na]+ 195.09916 144.3
[M-H]- 171.10266 137.6
[M+NH4]+ 190.14376 157.7
[M+K]+ 211.07310 144.9
[M+H-H2O]+ 155.10720 133.4
[M+HCOO]- 217.10814 156.9
[M+CH3COO]- 231.12379 180.5
[M+Na-2H]- 193.08461 143.1
[M]+ 172.10939 140.6
[M]- 172.11049 140.6
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