CID 142558

41902-42-5

Structural Information

Molecular Formula
C13H28O
SMILES
CC(C)(C)C(C(C)(C)C)(C(C)(C)C)O
InChI
InChI=1S/C13H28O/c1-10(2,3)13(14,11(4,5)6)12(7,8)9/h14H,1-9H3
InChIKey
LIUBOLYWYDGCSJ-UHFFFAOYSA-N
Compound name
3-tert-butyl-2,2,4,4-tetramethylpentan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

200.21402 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.221296 149.6
[M+Na]+ 223.203238 155.6
[M-H]- 199.206744 148.9
[M+NH4]+ 218.247843 169.2
[M+K]+ 239.177178 155.2
[M+H-H2O]+ 183.211280 147.2
[M+HCOO]- 245.212221 163.8
[M+CH3COO]- 259.227871 187.8
[M+Na-2H]- 221.188686 156.4
[M]+ 200.21347142 151.0
[M]- 200.21456858 151.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe