CID 3023286

Isobutyl 3,3-dimethylbutyrate

Structural Information

Molecular Formula
C10H20O2
SMILES
CC(C)COC(=O)CC(C)(C)C
InChI
InChI=1S/C10H20O2/c1-8(2)7-12-9(11)6-10(3,4)5/h8H,6-7H2,1-5H3
InChIKey
FMJJFNNEPDJCSG-UHFFFAOYSA-N
Compound name
2-methylpropyl 3,3-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

172.14633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.153606 141.4
[M+Na]+ 195.135548 147.6
[M-H]- 171.139054 141.7
[M+NH4]+ 190.180153 162.3
[M+K]+ 211.109488 148.0
[M+H-H2O]+ 155.143590 137.3
[M+HCOO]- 217.144531 161.2
[M+CH3COO]- 231.160181 183.0
[M+Na-2H]- 193.120996 144.8
[M]+ 172.14578142 144.6
[M]- 172.14687858 144.6
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