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
7
Annotation Hits

1301
References

51079
Patents

102.03169 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.03897 115.6
[M+Na]+ 125.02091 124.0
[M-H]- 101.02441 116.6
[M+NH4]+ 120.06551 138.9
[M+K]+ 140.99485 125.5
[M+H-H2O]+ 85.028950 111.7
[M+HCOO]- 147.02989 139.3
[M+CH3COO]- 161.04554 165.6
[M+Na-2H]- 123.00636 121.5
[M]+ 102.03114 117.7
[M]- 102.03224 117.7
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