CID 105756

8-methylnonyl propanoate

Structural Information

Molecular Formula
C13H26O2
SMILES
CCC(=O)OCCCCCCCC(C)C
InChI
InChI=1S/C13H26O2/c1-4-13(14)15-11-9-7-5-6-8-10-12(2)3/h12H,4-11H2,1-3H3
InChIKey
MQRHJALDOCJMIY-UHFFFAOYSA-N
Compound name
8-methylnonyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

214.19328 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.20056 156.8
[M+Na]+ 237.18250 161.1
[M-H]- 213.18600 156.0
[M+NH4]+ 232.22710 175.7
[M+K]+ 253.15644 160.3
[M+H-H2O]+ 197.19054 151.1
[M+HCOO]- 259.19148 177.0
[M+CH3COO]- 273.20713 192.4
[M+Na-2H]- 235.16795 157.6
[M]+ 214.19273 161.6
[M]- 214.19383 161.6
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