CID 97923

6628-81-5

Structural Information

Molecular Formula
C6H11NO2
SMILES
CC(C(=O)C)NC(=O)C
InChI
InChI=1S/C6H11NO2/c1-4(5(2)8)7-6(3)9/h4H,1-3H3,(H,7,9)
InChIKey
IRVPUNRJDRXQBL-UHFFFAOYSA-N
Compound name
N-(3-oxobutan-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

88
Patents

129.07898 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.086256 127.2
[M+Na]+ 152.068198 133.5
[M-H]- 128.071704 127.8
[M+NH4]+ 147.112803 148.9
[M+K]+ 168.042138 134.4
[M+H-H2O]+ 112.076240 122.5
[M+HCOO]- 174.077181 149.9
[M+CH3COO]- 188.092831 176.0
[M+Na-2H]- 150.053646 130.7
[M]+ 129.07843142 127.1
[M]- 129.07952858 127.1
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