CID 552199

2,5-dimethyl-3,4-hexanediol

Structural Information

Molecular Formula
C8H18O2
SMILES
CC(C)C(C(C(C)C)O)O
InChI
InChI=1S/C8H18O2/c1-5(2)7(9)8(10)6(3)4/h5-10H,1-4H3
InChIKey
UEGKGPFVYRPVCC-UHFFFAOYSA-N
Compound name
2,5-dimethylhexane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

491
Patents

146.13068 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.137956 136.5
[M+Na]+ 169.119898 141.2
[M-H]- 145.123404 133.9
[M+NH4]+ 164.164503 156.4
[M+K]+ 185.093838 141.4
[M+H-H2O]+ 129.127940 132.3
[M+HCOO]- 191.128881 153.1
[M+CH3COO]- 205.144531 175.5
[M+Na-2H]- 167.105346 136.3
[M]+ 146.13013142 134.9
[M]- 146.13122858 134.9
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