CID 8031

2,5-dimethyl-2,5-hexanediol

Structural Information

Molecular Formula
C8H18O2
SMILES
CC(C)(CCC(C)(C)O)O
InChI
InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3
InChIKey
ZWNMRZQYWRLGMM-UHFFFAOYSA-N
Compound name
2,5-dimethylhexane-2,5-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

9882
Patents

146.13068 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.13796 134.9
[M+Na]+ 169.11990 141.4
[M-H]- 145.12340 132.6
[M+NH4]+ 164.16450 155.4
[M+K]+ 185.09384 140.5
[M+H-H2O]+ 129.12794 131.8
[M+HCOO]- 191.12888 152.4
[M+CH3COO]- 205.14453 172.7
[M+Na-2H]- 167.10535 141.4
[M]+ 146.13013 135.0
[M]- 146.13123 135.0
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