CID 66965

Acetone semicarbazone

Structural Information

Molecular Formula
C4H9N3O
SMILES
CC(=NNC(=O)N)C
InChI
InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)
InChIKey
HQDAJGNZGNZGCO-UHFFFAOYSA-N
Compound name
(propan-2-ylideneamino)urea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

200
Patents

115.07456 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.08184 123.3
[M+Na]+ 138.06378 129.4
[M-H]- 114.06728 124.9
[M+NH4]+ 133.10838 145.3
[M+K]+ 154.03772 130.3
[M+H-H2O]+ 98.071820 117.6
[M+HCOO]- 160.07276 150.2
[M+CH3COO]- 174.08841 178.2
[M+Na-2H]- 136.04923 128.8
[M]+ 115.07401 120.7
[M]- 115.07511 120.7
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