CID 16729007

Chembl394566

Structural Information

Molecular Formula
C8H9N3OS
SMILES
C1=CC=C(C=C1)/C=N/NC(=S)NO
InChI
InChI=1S/C8H9N3OS/c12-11-8(13)10-9-6-7-4-2-1-3-5-7/h1-6,12H,(H2,10,11,13)/b9-6+
InChIKey
OOJBELIMLCULMB-RMKNXTFCSA-N
Compound name
1-[(E)-benzylideneamino]-3-hydroxythiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

195.04663 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.05391 139.0
[M+Na]+ 218.03585 144.8
[M-H]- 194.03935 142.6
[M+NH4]+ 213.08045 157.7
[M+K]+ 234.00979 141.4
[M+H-H2O]+ 178.04389 132.1
[M+HCOO]- 240.04483 161.0
[M+CH3COO]- 254.06048 186.0
[M+Na-2H]- 216.02130 144.5
[M]+ 195.04608 137.4
[M]- 195.04718 137.4
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.