CID 9955836

1-hydroxy-3,3-dimethylbutan-2-one

Structural Information

Molecular Formula
C6H12O2
SMILES
CC(C)(C)C(=O)CO
InChI
InChI=1S/C6H12O2/c1-6(2,3)5(8)4-7/h7H,4H2,1-3H3
InChIKey
FFNOWYSCJOKVCL-UHFFFAOYSA-N
Compound name
1-hydroxy-3,3-dimethylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

982
Patents

116.08373 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.091006 123.8
[M+Na]+ 139.072948 131.3
[M-H]- 115.076454 123.2
[M+NH4]+ 134.117553 146.1
[M+K]+ 155.046888 131.4
[M+H-H2O]+ 99.080990 120.5
[M+HCOO]- 161.081931 144.4
[M+CH3COO]- 175.097581 167.9
[M+Na-2H]- 137.058396 129.9
[M]+ 116.08318142 124.2
[M]- 116.08427858 124.2
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