CID 7918

Acetic anhydride

Structural Information

Molecular Formula

C₄H₆O₃

SMILES

CC(=O)OC(=O)C

InChI

InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3

InChIKey

WFDIJRYMOXRFFG-UHFFFAOYSA-N

Compound name

acetyl acetate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1302
References: 59888
Patents: 102.03169 Da
Monoisotopic Mass: -0.1
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]+	103.038966	115.6
[M+Na]+	125.020908	124.0
[M-H]-	101.024414	116.6
[M+NH4]+	120.065513	138.9
[M+K]+	140.994848	125.5
[M+H-H2O]+	85.028950	111.7
[M+HCOO]-	147.029891	139.3
[M+CH3COO]-	161.045541	165.6
[M+Na-2H]-	123.006356	121.5
[M]+	102.03114142	117.7
[M]-	102.03223858	117.7

Literature stripe

literature stripe

Patent stripe

patents stripe