CID 4842327

Chembl229307

Structural Information

Molecular Formula
C10H9N5O3S
SMILES
CNC(=S)N=NC1=C(NC2=C1C=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C10H9N5O3S/c1-11-10(19)14-13-8-6-4-5(15(17)18)2-3-7(6)12-9(8)16/h2-4,12,16H,1H3,(H,11,19)
InChIKey
YLFPCLHWJARHAO-UHFFFAOYSA-N
Compound name
1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.0426 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.04988 153.1
[M+Na]+ 302.03182 160.6
[M-H]- 278.03532 157.4
[M+NH4]+ 297.07642 169.4
[M+K]+ 318.00576 152.6
[M+H-H2O]+ 262.03986 150.4
[M+HCOO]- 324.04080 176.1
[M+CH3COO]- 338.05645 196.2
[M+Na-2H]- 300.01727 160.7
[M]+ 279.04205 153.2
[M]- 279.04315 153.2
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.