CID 92866

1,2-dodecanediol

Structural Information

Molecular Formula
C12H26O2
SMILES
CCCCCCCCCCC(CO)O
InChI
InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-9-10-12(14)11-13/h12-14H,2-11H2,1H3
InChIKey
ZITKDVFRMRXIJQ-UHFFFAOYSA-N
Compound name
dodecane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

10357
Patents

202.19328 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.20056 154.5
[M+Na]+ 225.18250 158.1
[M-H]- 201.18600 150.8
[M+NH4]+ 220.22710 172.4
[M+K]+ 241.15644 155.8
[M+H-H2O]+ 185.19054 149.2
[M+HCOO]- 247.19148 172.7
[M+CH3COO]- 261.20713 184.7
[M+Na-2H]- 223.16795 155.9
[M]+ 202.19273 156.4
[M]- 202.19383 156.4
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