CID 7351

Isobutyl isobutyrate

Structural Information

Molecular Formula
C8H16O2
SMILES
CC(C)COC(=O)C(C)C
InChI
InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
InChIKey
RXGUIWHIADMCFC-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1
References

10775
Patents

144.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 133.1
[M+Na]+ 167.10426 139.3
[M-H]- 143.10776 133.5
[M+NH4]+ 162.14886 154.8
[M+K]+ 183.07820 140.4
[M+H-H2O]+ 127.11230 128.7
[M+HCOO]- 189.11324 154.1
[M+CH3COO]- 203.12889 178.2
[M+Na-2H]- 165.08971 135.5
[M]+ 144.11449 135.4
[M]- 144.11559 135.4
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