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

200
Patents

132.11504 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.122316 131.2
[M+Na]+ 155.104258 137.5
[M-H]- 131.107764 128.9
[M+NH4]+ 150.148863 152.2
[M+K]+ 171.078198 137.0
[M+H-H2O]+ 115.112300 127.7
[M+HCOO]- 177.113241 149.6
[M+CH3COO]- 191.128891 169.3
[M+Na-2H]- 153.089706 136.1
[M]+ 132.11449142 130.7
[M]- 132.11558858 130.7
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