CID 225882

3,9-diethyl-6-tridecanol

Structural Information

Molecular Formula
C17H36O
SMILES
CCCCC(CC)CCC(CCC(CC)CC)O
InChI
InChI=1S/C17H36O/c1-5-9-10-16(8-4)12-14-17(18)13-11-15(6-2)7-3/h15-18H,5-14H2,1-4H3
InChIKey
NWDHHLKROQOLMQ-UHFFFAOYSA-N
Compound name
3,9-diethyltridecan-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

361
Patents

256.2766 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.283876 174.6
[M+Na]+ 279.265818 176.2
[M-H]- 255.269324 171.7
[M+NH4]+ 274.310423 191.0
[M+K]+ 295.239758 174.0
[M+H-H2O]+ 239.273860 168.6
[M+HCOO]- 301.274801 190.5
[M+CH3COO]- 315.290451 202.1
[M+Na-2H]- 277.251266 171.3
[M]+ 256.27605142 177.6
[M]- 256.27714858 177.6
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