CID 117513

2-tert-butyl-2-methyl-1,3-propanediol

Structural Information

Molecular Formula
C8H18O2
SMILES
CC(C)(C)C(C)(CO)CO
InChI
InChI=1S/C8H18O2/c1-7(2,3)8(4,5-9)6-10/h9-10H,5-6H2,1-4H3
InChIKey
UMBQWJHNUSDWMU-UHFFFAOYSA-N
Compound name
2-tert-butyl-2-methylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

146.13068 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.137956 135.1
[M+Na]+ 169.119898 141.6
[M-H]- 145.123404 132.9
[M+NH4]+ 164.164503 155.7
[M+K]+ 185.093838 140.8
[M+H-H2O]+ 129.127940 132.1
[M+HCOO]- 191.128881 152.6
[M+CH3COO]- 205.144531 172.0
[M+Na-2H]- 167.105346 141.6
[M]+ 146.13013142 135.2
[M]- 146.13122858 135.2
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