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

20573
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

literature stripe

Patent stripe

patents stripe