CID 2723592

1-(acetyl)thiosemicarbazide

Structural Information

Molecular Formula
C3H7N3OS
SMILES
CC(=O)NNC(=S)N
InChI
InChI=1S/C3H7N3OS/c1-2(7)5-6-3(4)8/h1H3,(H,5,7)(H3,4,6,8)
InChIKey
NSIMQTOXNOFWBP-UHFFFAOYSA-N
Compound name
acetamidothiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

193
Patents

133.03099 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.03827 125.8
[M+Na]+ 156.02021 131.8
[M-H]- 132.02371 126.0
[M+NH4]+ 151.06481 146.7
[M+K]+ 171.99415 130.5
[M+H-H2O]+ 116.02825 120.0
[M+HCOO]- 178.02919 145.6
[M+CH3COO]- 192.04484 175.9
[M+Na-2H]- 154.00566 128.2
[M]+ 133.03044 122.8
[M]- 133.03154 122.8
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