CID 180

Acetone

Structural Information

Molecular Formula
C3H6O
SMILES
CC(=O)C
InChI
InChI=1S/C3H6O/c1-3(2)4/h1-2H3
InChIKey
CSCPPACGZOOCGX-UHFFFAOYSA-N
Compound name
propan-2-one
Related CIDs

2D Structure

compound 2d structure
11
Annotation Hits

21088
References

580681
Patents

58.041866 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 59.049142 106.0
[M+Na]+ 81.031084 114.6
[M-H]- 57.034590 107.1
[M+NH4]+ 76.075689 131.2
[M+K]+ 97.005024 115.7
[M+H-H2O]+ 41.039126 102.6
[M+HCOO]- 103.04007 130.3
[M+CH3COO]- 117.05572 160.0
[M+Na-2H]- 79.016532 113.8
[M]+ 58.041317 106.3
[M]- 58.042415 106.3
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.