CID 163588

2-methylpentyl 2-methylpentanoate

Structural Information

Molecular Formula
C12H24O2
SMILES
CCCC(C)COC(=O)C(C)CCC
InChI
InChI=1S/C12H24O2/c1-5-7-10(3)9-14-12(13)11(4)8-6-2/h10-11H,5-9H2,1-4H3
InChIKey
UMFWRNLJDQMTFR-UHFFFAOYSA-N
Compound name
2-methylpentyl 2-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

215
Patents

200.17763 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.18491 152.2
[M+Na]+ 223.16685 156.7
[M-H]- 199.17035 151.7
[M+NH4]+ 218.21145 171.6
[M+K]+ 239.14079 156.6
[M+H-H2O]+ 183.17489 146.9
[M+HCOO]- 245.17583 171.8
[M+CH3COO]- 259.19148 190.2
[M+Na-2H]- 221.15230 152.3
[M]+ 200.17708 156.0
[M]- 200.17818 156.0
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