CID 136169644

Chembl477594

Structural Information

Molecular Formula
C17H16N4OS
SMILES
CC1=CC2=C(C=C1)N(C(=C2N=NC(=S)NC3=CC=CC=C3)O)C
InChI
InChI=1S/C17H16N4OS/c1-11-8-9-14-13(10-11)15(16(22)21(14)2)19-20-17(23)18-12-6-4-3-5-7-12/h3-10,22H,1-2H3,(H,18,23)
InChIKey
FWQTVSSHKCISLI-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-1,5-dimethylindol-3-yl)imino-3-phenylthiourea
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 174.4
[M+Na]+ 347.09372 184.3
[M-H]- 323.09722 183.4
[M+NH4]+ 342.13832 191.1
[M+K]+ 363.06766 178.7
[M+H-H2O]+ 307.10176 166.2
[M+HCOO]- 369.10270 197.4
[M+CH3COO]- 383.11835 186.7
[M+Na-2H]- 345.07917 178.1
[M]+ 324.10395 179.1
[M]- 324.10505 179.1
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.