CID 2743237

Nicotinylthiosemicarbazide hydrochloride

Structural Information

Molecular Formula
C7H8N4OS
SMILES
C1=CC(=CN=C1)C(=O)NNC(=S)N
InChI
InChI=1S/C7H8N4OS/c8-7(13)11-10-6(12)5-2-1-3-9-4-5/h1-4H,(H,10,12)(H3,8,11,13)
InChIKey
ZJJFNENRLBGLDQ-UHFFFAOYSA-N
Compound name
(pyridine-3-carbonylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

43
Patents

196.04189 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.049166 139.6
[M+Na]+ 219.031108 145.6
[M-H]- 195.034614 141.5
[M+NH4]+ 214.075713 156.6
[M+K]+ 235.005048 142.5
[M+H-H2O]+ 179.039150 132.1
[M+HCOO]- 241.040091 159.0
[M+CH3COO]- 255.055741 186.0
[M+Na-2H]- 217.016556 143.6
[M]+ 196.04134142 136.6
[M]- 196.04243858 136.6
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