CID 2770166

Acetone thiosemicarbazone

Structural Information

Molecular Formula
C4H9N3S
SMILES
CC(=NNC(=S)N)C
InChI
InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)
InChIKey
FQUDPIIGGVBZEQ-UHFFFAOYSA-N
Compound name
(propan-2-ylideneamino)thiourea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

407
Patents

131.05171 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.05899 126.7
[M+Na]+ 154.04093 132.7
[M-H]- 130.04443 128.2
[M+NH4]+ 149.08553 148.5
[M+K]+ 170.01487 131.7
[M+H-H2O]+ 114.04897 120.7
[M+HCOO]- 176.04991 147.4
[M+CH3COO]- 190.06556 180.0
[M+Na-2H]- 152.02638 129.0
[M]+ 131.05116 124.7
[M]- 131.05226 124.7
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