CID 13157904

2-(2-methylpropyl)propane-1,3-diol

Structural Information

Molecular Formula
C7H16O2
SMILES
CC(C)CC(CO)CO
InChI
InChI=1S/C7H16O2/c1-6(2)3-7(4-8)5-9/h6-9H,3-5H2,1-2H3
InChIKey
BKKAVOLVYULZEM-UHFFFAOYSA-N
Compound name
2-(2-methylpropyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

201
Patents

132.11504 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.12232 131.9
[M+Na]+ 155.10426 137.4
[M-H]- 131.10776 129.3
[M+NH4]+ 150.14886 152.6
[M+K]+ 171.07820 137.0
[M+H-H2O]+ 115.11230 127.7
[M+HCOO]- 177.11324 150.8
[M+CH3COO]- 191.12889 170.5
[M+Na-2H]- 153.08971 134.8
[M]+ 132.11449 131.3
[M]- 132.11559 131.3
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

patents stripe