CID 176472566

2,6-dimethylheptane-2,3,6-triol

Structural Information

Molecular Formula
C9H20O3
SMILES
CC(C)(CCC(C(C)(C)O)O)O
InChI
InChI=1S/C9H20O3/c1-8(2,11)6-5-7(10)9(3,4)12/h7,10-12H,5-6H2,1-4H3
InChIKey
MVSAFPQZWQXVFX-UHFFFAOYSA-N
Compound name
2,6-dimethylheptane-2,3,6-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.14125 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.148526 142.7
[M+Na]+ 199.130468 148.0
[M-H]- 175.133974 138.9
[M+NH4]+ 194.175073 161.1
[M+K]+ 215.104408 147.1
[M+H-H2O]+ 159.138510 139.5
[M+HCOO]- 221.139451 157.6
[M+CH3COO]- 235.155101 176.0
[M+Na-2H]- 197.115916 147.0
[M]+ 176.14070142 142.1
[M]- 176.14179858 142.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.