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
1
Annotation Hits

0
References

385
Patents

256.2766 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.28388 174.6
[M+Na]+ 279.26582 176.2
[M-H]- 255.26932 171.7
[M+NH4]+ 274.31042 191.0
[M+K]+ 295.23976 174.0
[M+H-H2O]+ 239.27386 168.6
[M+HCOO]- 301.27480 190.5
[M+CH3COO]- 315.29045 202.1
[M+Na-2H]- 277.25127 171.3
[M]+ 256.27605 177.6
[M]- 256.27715 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