CID 676467

4-(3-picolyl)-3-thiosemicarbazide

Structural Information

Molecular Formula
C7H10N4S
SMILES
C1=CC(=CN=C1)CNC(=S)NN
InChI
InChI=1S/C7H10N4S/c8-11-7(12)10-5-6-2-1-3-9-4-6/h1-4H,5,8H2,(H2,10,11,12)
InChIKey
APBGERKKEPNJPX-UHFFFAOYSA-N
Compound name
1-amino-3-(pyridin-3-ylmethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

182.06262 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06990 135.8
[M+Na]+ 205.05184 141.9
[M-H]- 181.05534 137.6
[M+NH4]+ 200.09644 153.6
[M+K]+ 221.02578 138.3
[M+H-H2O]+ 165.05988 128.4
[M+HCOO]- 227.06082 155.8
[M+CH3COO]- 241.07647 184.5
[M+Na-2H]- 203.03729 140.9
[M]+ 182.06207 132.8
[M]- 182.06317 132.8
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