CID 23358

3,4-diethyl-3,4-hexanediol

Structural Information

Molecular Formula
C10H22O2
SMILES
CCC(CC)(C(CC)(CC)O)O
InChI
InChI=1S/C10H22O2/c1-5-9(11,6-2)10(12,7-3)8-4/h11-12H,5-8H2,1-4H3
InChIKey
HDXDBVSPBNTNNA-UHFFFAOYSA-N
Compound name
3,4-diethylhexane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

153
Patents

174.16199 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.16927 144.1
[M+Na]+ 197.15121 149.8
[M-H]- 173.15471 141.5
[M+NH4]+ 192.19581 163.5
[M+K]+ 213.12515 148.5
[M+H-H2O]+ 157.15925 140.7
[M+HCOO]- 219.16019 161.0
[M+CH3COO]- 233.17584 178.7
[M+Na-2H]- 195.13666 149.6
[M]+ 174.16144 145.1
[M]- 174.16254 145.1
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