CID 135459491

Nsc 95678

Structural Information

Molecular Formula
C7H8N4OS
SMILES
C1=CC(=C(N=C1)/C=N\NC(=S)N)O
InChI
InChI=1S/C7H8N4OS/c8-7(13)11-10-4-5-6(12)2-1-3-9-5/h1-4,12H,(H3,8,11,13)/b10-4-
InChIKey
ISFBDLBZPVCEKD-WMZJFQQLSA-N
Compound name
[(Z)-(3-hydroxypyridin-2-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

305
Patents

196.04189 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04917 138.9
[M+Na]+ 219.03111 146.0
[M-H]- 195.03461 141.0
[M+NH4]+ 214.07571 156.2
[M+K]+ 235.00505 142.3
[M+H-H2O]+ 179.03915 131.5
[M+HCOO]- 241.04009 159.3
[M+CH3COO]- 255.05574 187.0
[M+Na-2H]- 217.01656 143.3
[M]+ 196.04134 136.9
[M]- 196.04244 136.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe