CID 135408731

4-hydroxybenzaldehyde thiosemicarbazone

Structural Information

Molecular Formula
C8H9N3OS
SMILES
C1=CC(=CC=C1/C=N/NC(=S)N)O
InChI
InChI=1S/C8H9N3OS/c9-8(13)11-10-5-6-1-3-7(12)4-2-6/h1-5,12H,(H3,9,11,13)/b10-5+
InChIKey
IKDRFCOUGSBGNI-BJMVGYQFSA-N
Compound name
[(E)-(4-hydroxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

13
Patents

195.04663 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.053906 139.3
[M+Na]+ 218.035848 145.9
[M-H]- 194.039354 142.6
[M+NH4]+ 213.080453 158.0
[M+K]+ 234.009788 142.1
[M+H-H2O]+ 178.043890 132.5
[M+HCOO]- 240.044831 160.5
[M+CH3COO]- 254.060481 187.3
[M+Na-2H]- 216.021296 143.0
[M]+ 195.04608142 137.2
[M]- 195.04717858 137.2
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