CID 100226

2-tert-butylpropane-1,3-diol

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

195
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 129.9
[M+Na]+ 155.10426 138.6
[M+NH4]+ 150.14886 136.9
[M+K]+ 171.07820 135.1
[M-H]- 131.10776 127.6
[M+Na-2H]- 153.08971 132.2
[M]+ 132.11449 130.2
[M]- 132.11559 130.2
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