CID 141153

2,4-pentanediol, 2,4-dimethyl-

Structural Information

Molecular Formula
C7H16O2
SMILES
CC(C)(CC(C)(C)O)O
InChI
InChI=1S/C7H16O2/c1-6(2,8)5-7(3,4)9/h8-9H,5H2,1-4H3
InChIKey
DBTGFWMBFZBBEF-UHFFFAOYSA-N
Compound name
2,4-dimethylpentane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4746
Patents

132.11504 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.12232 130.2
[M+Na]+ 155.10426 137.1
[M-H]- 131.10776 128.2
[M+NH4]+ 150.14886 151.3
[M+K]+ 171.07820 136.6
[M+H-H2O]+ 115.11230 127.4
[M+HCOO]- 177.11324 148.1
[M+CH3COO]- 191.12889 169.6
[M+Na-2H]- 153.08971 137.2
[M]+ 132.11449 130.0
[M]- 132.11559 130.0
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