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]+ 147.13796 135.1
[M+Na]+ 169.11990 141.6
[M-H]- 145.12340 132.9
[M+NH4]+ 164.16450 155.7
[M+K]+ 185.09384 140.8
[M+H-H2O]+ 129.12794 132.1
[M+HCOO]- 191.12888 152.6
[M+CH3COO]- 205.14453 172.0
[M+Na-2H]- 167.10535 141.6
[M]+ 146.13013 135.2
[M]- 146.13123 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