CID 5711036

Benzaldehyde thiosemicarbazone

Structural Information

Molecular Formula
C8H9N3S
SMILES
C1=CC=C(C=C1)/C=N/NC(=S)N
InChI
InChI=1S/C8H9N3S/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)/b10-6+
InChIKey
UYHCMAZIKNVDSX-UXBLZVDNSA-N
Compound name
[(E)-benzylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

143
Patents

179.05171 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.058986 135.9
[M+Na]+ 202.040928 142.2
[M-H]- 178.044434 140.3
[M+NH4]+ 197.085533 155.7
[M+K]+ 218.014868 138.8
[M+H-H2O]+ 162.048970 128.9
[M+HCOO]- 224.049911 158.4
[M+CH3COO]- 238.065561 186.5
[M+Na-2H]- 200.026376 140.7
[M]+ 179.05116142 133.8
[M]- 179.05225858 133.8
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