CID 16729011

Chembl230274

Structural Information

Molecular Formula
C9H11N3O2S
SMILES
COC1=CC=C(C=C1)/C=N/NC(=S)NO
InChI
InChI=1S/C9H11N3O2S/c1-14-8-4-2-7(3-5-8)6-10-11-9(15)12-13/h2-6,13H,1H3,(H2,11,12,15)/b10-6+
InChIKey
VGVHKNASFZWCDV-UXBLZVDNSA-N
Compound name
1-hydroxy-3-[(E)-(4-methoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

225.0572 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06448 146.7
[M+Na]+ 248.04642 152.7
[M-H]- 224.04992 150.3
[M+NH4]+ 243.09102 164.4
[M+K]+ 264.02036 149.6
[M+H-H2O]+ 208.05446 139.4
[M+HCOO]- 270.05540 168.5
[M+CH3COO]- 284.07105 192.4
[M+Na-2H]- 246.03187 151.1
[M]+ 225.05665 147.2
[M]- 225.05775 147.2
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

No patent data available for this compound.