CID 12233

3,3-dimethyl-1-butanol

Structural Information

Molecular Formula
C6H14O
SMILES
CC(C)(C)CCO
InChI
InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
InChIKey
DUXCSEISVMREAX-UHFFFAOYSA-N
Compound name
3,3-dimethylbutan-1-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

26
References

15901
Patents

102.10446 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.11174 122.5
[M+Na]+ 125.09368 129.9
[M-H]- 101.09718 121.8
[M+NH4]+ 120.13828 145.5
[M+K]+ 141.06762 129.7
[M+H-H2O]+ 85.101720 119.2
[M+HCOO]- 147.10266 143.6
[M+CH3COO]- 161.11831 166.1
[M+Na-2H]- 123.07913 129.8
[M]+ 102.10391 122.8
[M]- 102.10501 122.8
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