CID 42607319

Iso-1,2-nonadecanediol

Structural Information

Molecular Formula
C19H40O2
SMILES
CCCCCCCCCCCCCCCCC(C)(CO)O
InChI
InChI=1S/C19H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2,21)18-20/h20-21H,3-18H2,1-2H3
InChIKey
KGAJIIVHPGUGOH-UHFFFAOYSA-N
Compound name
2-methyloctadecane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

300.30283 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.31011 185.3
[M+Na]+ 323.29205 186.7
[M-H]- 299.29555 180.6
[M+NH4]+ 318.33665 199.5
[M+K]+ 339.26599 182.6
[M+H-H2O]+ 283.30009 179.3
[M+HCOO]- 345.30103 200.7
[M+CH3COO]- 359.31668 205.3
[M+Na-2H]- 321.27750 185.1
[M]+ 300.30228 190.1
[M]- 300.30338 190.1
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