CID 135771942

Chembl387796

Structural Information

Molecular Formula
C9H11N3O3S
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=S)NO)O
InChI
InChI=1S/C9H11N3O3S/c1-15-8-4-6(2-3-7(8)13)5-10-11-9(16)12-14/h2-5,13-14H,1H3,(H2,11,12,16)/b10-5+
InChIKey
HUPDWDDALIODFD-BJMVGYQFSA-N
Compound name
1-hydroxy-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

241.05211 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.05939 149.7
[M+Na]+ 264.04133 155.9
[M-H]- 240.04483 152.2
[M+NH4]+ 259.08593 166.1
[M+K]+ 280.01527 152.5
[M+H-H2O]+ 224.04937 142.6
[M+HCOO]- 286.05031 170.1
[M+CH3COO]- 300.06596 193.5
[M+Na-2H]- 262.02678 153.1
[M]+ 241.05156 150.1
[M]- 241.05266 150.1
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.