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

280
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 153.3
[M+Na]+ 237.14611 158.0
[M-H]- 213.14961 153.0
[M+NH4]+ 232.19071 172.0
[M+K]+ 253.12005 158.3
[M+H-H2O]+ 197.15415 148.1
[M+HCOO]- 259.15509 172.4
[M+CH3COO]- 273.17074 191.5
[M+Na-2H]- 235.13156 152.3
[M]+ 214.15634 157.2
[M]- 214.15744 157.2
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