CID 136169631

Chembl506642

Structural Information

Molecular Formula
C12H14N4OS
SMILES
CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)C)O
InChI
InChI=1S/C12H14N4OS/c1-3-13-12(18)16-15-10-8-6-7(2)4-5-9(8)14-11(10)17/h4-6,14,17H,3H2,1-2H3,(H,13,18)
InChIKey
RJTAMOWUUHGBMB-UHFFFAOYSA-N
Compound name
1-ethyl-3-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.08884 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.09612 156.9
[M+Na]+ 285.07806 166.2
[M-H]- 261.08156 161.2
[M+NH4]+ 280.12266 175.6
[M+K]+ 301.05200 161.5
[M+H-H2O]+ 245.08610 150.0
[M+HCOO]- 307.08704 178.5
[M+CH3COO]- 321.10269 201.5
[M+Na-2H]- 283.06351 160.8
[M]+ 262.08829 159.9
[M]- 262.08939 159.9
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.