CID 523484

Tert-butyl 3-methylbutanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

613
Patents

158.13068 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.13796 137.2
[M+Na]+ 181.11990 146.4
[M+NH4]+ 176.16450 144.3
[M+K]+ 197.09384 142.6
[M-H]- 157.12340 135.5
[M+Na-2H]- 179.10535 139.8
[M]+ 158.13013 137.9
[M]- 158.13123 137.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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