CID 5354795

4-aminobenzaldehyde thiosemicarbazone

Structural Information

Molecular Formula
C8H10N4S
SMILES
C1=CC(=CC=C1/C=N\NC(=S)N)N
InChI
InChI=1S/C8H10N4S/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,9H2,(H3,10,12,13)/b11-5-
InChIKey
MYWZDHHBMWNLCN-WZUFQYTHSA-N
Compound name
[(Z)-(4-aminophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

10
Patents

194.06262 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.069896 139.2
[M+Na]+ 217.051838 145.5
[M-H]- 193.055344 143.3
[M+NH4]+ 212.096443 158.0
[M+K]+ 233.025778 141.7
[M+H-H2O]+ 177.059880 131.8
[M+HCOO]- 239.060821 161.9
[M+CH3COO]- 253.076471 192.3
[M+Na-2H]- 215.037286 142.7
[M]+ 194.06207142 135.7
[M]- 194.06316858 135.7
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