CID 15607

Methyl undecanoate

Structural Information

Molecular Formula
C12H24O2
SMILES
CCCCCCCCCCC(=O)OC
InChI
InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-11H2,1-2H3
InChIKey
XPQPWPZFBULGKT-UHFFFAOYSA-N
Compound name
methyl undecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

2306
Patents

200.17763 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.18491 151.7
[M+Na]+ 223.16685 156.6
[M-H]- 199.17035 151.1
[M+NH4]+ 218.21145 171.2
[M+K]+ 239.14079 155.7
[M+H-H2O]+ 183.17489 146.2
[M+HCOO]- 245.17583 173.3
[M+CH3COO]- 259.19148 188.6
[M+Na-2H]- 221.15230 154.4
[M]+ 200.17708 156.8
[M]- 200.17818 156.8
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