CID 102820

Isobutyl 2-methylbutyrate

Structural Information

Molecular Formula
C9H18O2
SMILES
CCC(C)C(=O)OCC(C)C
InChI
InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKey
NWZQCEQAPBRMFX-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

422
Patents

158.13068 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.13796 137.9
[M+Na]+ 181.11990 143.7
[M-H]- 157.12340 138.1
[M+NH4]+ 176.16450 159.0
[M+K]+ 197.09384 144.4
[M+H-H2O]+ 141.12794 133.2
[M+HCOO]- 203.12888 158.5
[M+CH3COO]- 217.14453 181.2
[M+Na-2H]- 179.10535 139.7
[M]+ 158.13013 140.6
[M]- 158.13123 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