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: 88291
References: 1721692
Patents: 60.02113 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe