CID 176

Acetic acid

Structural Information

Molecular Formula
C2H4O2
SMILES
CC(=O)O
InChI
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
InChIKey
QTBSBXVTEAMEQO-UHFFFAOYSA-N
Compound name
acetic acid
Related CIDs

2D Structure

compound 2d structure
11
Annotation Hits

88395
References

1742772
Patents

60.02113 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 61.028406 105.6
[M+Na]+ 83.010348 114.2
[M-H]- 59.013854 105.4
[M+NH4]+ 78.054953 129.9
[M+K]+ 98.984288 114.9
[M+H-H2O]+ 43.018390 102.3
[M+HCOO]- 105.01933 128.9
[M+CH3COO]- 119.03498 156.2
[M+Na-2H]- 80.995796 113.2
[M]+ 60.020581 105.0
[M]- 60.021679 105.0
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.