CID 136169621

Chembl476779

Structural Information

Molecular Formula
C18H18N4OS
SMILES
CC1=CC2=C(C=C1)N(C(=C2N=NC(=S)NCC3=CC=CC=C3)O)C
InChI
InChI=1S/C18H18N4OS/c1-12-8-9-15-14(10-12)16(17(23)22(15)2)20-21-18(24)19-11-13-6-4-3-5-7-13/h3-10,23H,11H2,1-2H3,(H,19,24)
InChIKey
ONDHYPRLCWUHCE-UHFFFAOYSA-N
Compound name
1-benzyl-3-(2-hydroxy-1,5-dimethylindol-3-yl)iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.12012 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12740 178.7
[M+Na]+ 361.10934 188.2
[M-H]- 337.11284 187.5
[M+NH4]+ 356.15394 194.9
[M+K]+ 377.08328 182.4
[M+H-H2O]+ 321.11738 170.3
[M+HCOO]- 383.11832 201.5
[M+CH3COO]- 397.13397 218.8
[M+Na-2H]- 359.09479 182.0
[M]+ 338.11957 183.8
[M]- 338.12067 183.8
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.