CID 136169692

Chembl491026

Structural Information

Molecular Formula
C13H16N4OS
SMILES
CCNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)C)C)O
InChI
InChI=1S/C13H16N4OS/c1-4-14-13(19)16-15-11-9-7-8(2)5-6-10(9)17(3)12(11)18/h5-7,18H,4H2,1-3H3,(H,14,19)
InChIKey
BQBZESHTWUQDOO-UHFFFAOYSA-N
Compound name
1-ethyl-3-(2-hydroxy-1,5-dimethylindol-3-yl)iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.1045 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.11178 162.1
[M+Na]+ 299.09372 172.2
[M-H]- 275.09722 168.0
[M+NH4]+ 294.13832 181.2
[M+K]+ 315.06766 168.1
[M+H-H2O]+ 259.10176 155.0
[M+HCOO]- 321.10270 184.8
[M+CH3COO]- 335.11835 208.1
[M+Na-2H]- 297.07917 165.1
[M]+ 276.10395 167.7
[M]- 276.10505 167.7
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.