CID 81928

Butylidynetrimethanol

Structural Information

Molecular Formula
C7H16O3
SMILES
CCCC(CO)(CO)CO
InChI
InChI=1S/C7H16O3/c1-2-3-7(4-8,5-9)6-10/h8-10H,2-6H2,1H3
InChIKey
SZSSMFVYZRQGIM-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-2-propylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13085
Patents

148.10994 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.117216 134.7
[M+Na]+ 171.099158 140.6
[M-H]- 147.102664 130.7
[M+NH4]+ 166.143763 154.1
[M+K]+ 187.073098 139.1
[M+H-H2O]+ 131.107200 131.0
[M+HCOO]- 193.108141 152.8
[M+CH3COO]- 207.123791 168.6
[M+Na-2H]- 169.084606 140.3
[M]+ 148.10939142 134.5
[M]- 148.11048858 134.5
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.