CID 5374694

Refchem:905434

Structural Information

Molecular Formula
C7H8N4S
SMILES
C1=CN=CC=C1/C=N\NC(=S)N
InChI
InChI=1S/C7H8N4S/c8-7(12)11-10-5-6-1-3-9-4-2-6/h1-5H,(H3,8,11,12)/b10-5-
InChIKey
QTSJJDIDTYFLFC-YHYXMXQVSA-N
Compound name
[(Z)-pyridin-4-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

12
Patents

180.04697 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.054246 135.3
[M+Na]+ 203.036188 142.2
[M-H]- 179.039694 138.5
[M+NH4]+ 198.080793 153.8
[M+K]+ 219.010128 138.9
[M+H-H2O]+ 163.044230 127.7
[M+HCOO]- 225.045171 157.0
[M+CH3COO]- 239.060821 186.1
[M+Na-2H]- 201.021636 140.8
[M]+ 180.04642142 133.4
[M]- 180.04751858 133.4
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

No patent data available for this compound.