CID 5374694

Isonicotinaldehyde thiosemicarbazone

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
4
Annotation Hits

3
References

13
Patents

180.04697 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.05425 135.3
[M+Na]+ 203.03619 142.2
[M-H]- 179.03969 138.5
[M+NH4]+ 198.08079 153.8
[M+K]+ 219.01013 138.9
[M+H-H2O]+ 163.04423 127.7
[M+HCOO]- 225.04517 157.0
[M+CH3COO]- 239.06082 186.1
[M+Na-2H]- 201.02164 140.8
[M]+ 180.04642 133.4
[M]- 180.04752 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.