CID 66955

3-methylbutyl heptanoate

Structural Information

Molecular Formula
C12H24O2
SMILES
CCCCCCC(=O)OCCC(C)C
InChI
InChI=1S/C12H24O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h11H,4-10H2,1-3H3
InChIKey
AFCXVDRTNQNGHS-UHFFFAOYSA-N
Compound name
3-methylbutyl heptanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

25
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 152.1
[M+Na]+ 223.16685 156.8
[M-H]- 199.17035 151.5
[M+NH4]+ 218.21145 171.6
[M+K]+ 239.14079 156.3
[M+H-H2O]+ 183.17489 146.7
[M+HCOO]- 245.17583 172.7
[M+CH3COO]- 259.19148 189.4
[M+Na-2H]- 221.15230 153.5
[M]+ 200.17708 156.5
[M]- 200.17818 156.5
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