CID 136169640

Chembl448627

Structural Information

Molecular Formula
C17H16N4OS
SMILES
CC1=CC=C(C=C1)NC(=S)N=NC2=C(NC3=C2C=C(C=C3)C)O
InChI
InChI=1S/C17H16N4OS/c1-10-3-6-12(7-4-10)18-17(23)21-20-15-13-9-11(2)5-8-14(13)19-16(15)22/h3-9,19,22H,1-2H3,(H,18,23)
InChIKey
GRHWPIKLJOPYSF-UHFFFAOYSA-N
Compound name
1-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.1045 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11178 173.8
[M+Na]+ 347.09372 183.3
[M-H]- 323.09722 181.4
[M+NH4]+ 342.13832 189.8
[M+K]+ 363.06766 176.8
[M+H-H2O]+ 307.10176 165.9
[M+HCOO]- 369.10270 195.4
[M+CH3COO]- 383.11835 185.4
[M+Na-2H]- 345.07917 177.3
[M]+ 324.10395 176.7
[M]- 324.10505 176.7
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.