CID 210704

1,3-hexanediol

Structural Information

Molecular Formula
C6H14O2
SMILES
CCCC(CCO)O
InChI
InChI=1S/C6H14O2/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
InChIKey
AVIYEYCFMVPYST-UHFFFAOYSA-N
Compound name
hexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

15340
Patents

118.09938 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.10666 127.0
[M+Na]+ 141.08860 133.1
[M-H]- 117.09210 124.4
[M+NH4]+ 136.13320 148.2
[M+K]+ 157.06254 132.4
[M+H-H2O]+ 101.09664 122.9
[M+HCOO]- 163.09758 147.2
[M+CH3COO]- 177.11323 166.6
[M+Na-2H]- 139.07405 131.7
[M]+ 118.09883 126.6
[M]- 118.09993 126.6
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