CID 10821075

Tert-butyl 5-oxopentanoate

Structural Information

Molecular Formula
C9H16O3
SMILES
CC(C)(C)OC(=O)CCCC=O
InChI
InChI=1S/C9H16O3/c1-9(2,3)12-8(11)6-4-5-7-10/h7H,4-6H2,1-3H3
InChIKey
OJLCOAYTPHMGTM-UHFFFAOYSA-N
Compound name
tert-butyl 5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
Patents

172.10994 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 138.5
[M+Na]+ 195.09916 145.5
[M-H]- 171.10266 138.8
[M+NH4]+ 190.14376 159.2
[M+K]+ 211.07310 145.6
[M+H-H2O]+ 155.10720 134.3
[M+HCOO]- 217.10814 160.0
[M+CH3COO]- 231.12379 180.1
[M+Na-2H]- 193.08461 143.7
[M]+ 172.10939 142.7
[M]- 172.11049 142.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe