CID 85980

Sec-butyl 3-methylheptanoate

Structural Information

Molecular Formula
C12H24O2
SMILES
CCCCC(C)CC(=O)OC(C)CC
InChI
InChI=1S/C12H24O2/c1-5-7-8-10(3)9-12(13)14-11(4)6-2/h10-11H,5-9H2,1-4H3
InChIKey
OARSNTXAKATCPL-UHFFFAOYSA-N
Compound name
butan-2-yl 3-methylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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

No literature data available for this compound.

Patent stripe

patents stripe