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

21080
References

552537
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

literature stripe

Patent stripe

patents stripe