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

250
Patents

214.15689 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.164166 153.3
[M+Na]+ 237.146108 158.0
[M-H]- 213.149614 153.0
[M+NH4]+ 232.190713 172.0
[M+K]+ 253.120048 158.3
[M+H-H2O]+ 197.154150 148.1
[M+HCOO]- 259.155091 172.4
[M+CH3COO]- 273.170741 191.5
[M+Na-2H]- 235.131556 152.3
[M]+ 214.15634142 157.2
[M]- 214.15743858 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