CID 349972

3,3-dimethyl-2-oxobutanal

Structural Information

Molecular Formula
C6H10O2
SMILES
CC(C)(C)C(=O)C=O
InChI
InChI=1S/C6H10O2/c1-6(2,3)5(8)4-7/h4H,1-3H3
InChIKey
ASONUAQLGIPYMA-UHFFFAOYSA-N
Compound name
3,3-dimethyl-2-oxobutanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

240
Patents

114.06808 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.07536 121.0
[M+Na]+ 137.05730 129.2
[M-H]- 113.06080 121.9
[M+NH4]+ 132.10190 144.0
[M+K]+ 153.03124 129.6
[M+H-H2O]+ 97.065340 117.6
[M+HCOO]- 159.06628 143.2
[M+CH3COO]- 173.08193 169.7
[M+Na-2H]- 135.04275 127.8
[M]+ 114.06753 122.7
[M]- 114.06863 122.7
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