CID 135771944

Chembl396467

Structural Information

Molecular Formula
C9H8N4O2S
SMILES
C1=CC=C2C(=C1)C(=C(N2)O)NNC(=S)N=O
InChI
InChI=1S/C9H8N4O2S/c14-8-7(11-12-9(16)13-15)5-3-1-2-4-6(5)10-8/h1-4,10-11,14H,(H,12,16)
InChIKey
ZEYABEVABLHZAB-UHFFFAOYSA-N
Compound name
1-[(2-hydroxy-1H-indol-3-yl)amino]-3-oxothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

236.0368 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04408 145.2
[M+Na]+ 259.02602 154.3
[M-H]- 235.02952 148.2
[M+NH4]+ 254.07062 163.7
[M+K]+ 274.99996 149.9
[M+H-H2O]+ 219.03406 138.7
[M+HCOO]- 281.03500 166.6
[M+CH3COO]- 295.05065 191.8
[M+Na-2H]- 257.01147 151.2
[M]+ 236.03625 146.5
[M]- 236.03735 146.5
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.