CID 46779055

4-methylpentanoic anhydride

Structural Information

Molecular Formula
C12H22O3
SMILES
CC(C)CCC(=O)OC(=O)CCC(C)C
InChI
InChI=1S/C12H22O3/c1-9(2)5-7-11(13)15-12(14)8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChIKey
URZYJMFUPBREMV-UHFFFAOYSA-N
Compound name
4-methylpentanoyl 4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

267
Patents

214.15689 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.16417 152.7
[M+Na]+ 237.14611 160.4
[M+NH4]+ 232.19071 158.3
[M+K]+ 253.12005 156.7
[M-H]- 213.14961 150.2
[M+Na-2H]- 235.13156 153.2
[M]+ 214.15634 152.6
[M]- 214.15744 152.6
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