CID 6416

Pinacolone

Structural Information

Molecular Formula
C6H12O
SMILES
CC(=O)C(C)(C)C
InChI
InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3
InChIKey
PJGSXYOJTGTZAV-UHFFFAOYSA-N
Compound name
3,3-dimethylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

32
References

21229
Patents

100.08881 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.09609 119.4
[M+Na]+ 123.07803 127.3
[M-H]- 99.081534 120.3
[M+NH4]+ 118.12263 143.1
[M+K]+ 139.05197 128.0
[M+H-H2O]+ 83.086070 116.1
[M+HCOO]- 145.08701 141.2
[M+CH3COO]- 159.10266 168.7
[M+Na-2H]- 121.06348 126.1
[M]+ 100.08826 120.3
[M]- 100.08936 120.3
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

No patent data available for this compound.