CID 135612395

Chembl490800

Structural Information

Molecular Formula
C17H16N4OS
SMILES
CC1=CC2=C(C=C1)NC(=C2N=NC(=S)NCC3=CC=CC=C3)O
InChI
InChI=1S/C17H16N4OS/c1-11-7-8-14-13(9-11)15(16(22)19-14)20-21-17(23)18-10-12-5-3-2-4-6-12/h2-9,19,22H,10H2,1H3,(H,18,23)
InChIKey
ZREPIQTWPSHSAE-UHFFFAOYSA-N
Compound name
1-benzyl-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

324.1045 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11178 172.8
[M+Na]+ 347.09372 181.5
[M-H]- 323.09722 180.0
[M+NH4]+ 342.13832 188.5
[M+K]+ 363.06766 175.0
[M+H-H2O]+ 307.10176 164.7
[M+HCOO]- 369.10270 194.5
[M+CH3COO]- 383.11835 184.2
[M+Na-2H]- 345.07917 177.1
[M]+ 324.10395 175.3
[M]- 324.10505 175.3
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.