CID 1098389

Chembl1762462

Structural Information

Molecular Formula
C22H18N4OS
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C2O)N=NC(=S)NC4=CC=CC=C4
InChI
InChI=1S/C22H18N4OS/c27-21-20(24-25-22(28)23-17-11-5-2-6-12-17)18-13-7-8-14-19(18)26(21)15-16-9-3-1-4-10-16/h1-14,27H,15H2,(H,23,28)
InChIKey
RWKBQAIYDYTYBX-UHFFFAOYSA-N
Compound name
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

386.12012 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12740 189.5
[M+Na]+ 409.10934 197.8
[M-H]- 385.11284 200.8
[M+NH4]+ 404.15394 202.8
[M+K]+ 425.08328 190.6
[M+H-H2O]+ 369.11738 179.8
[M+HCOO]- 431.11832 212.3
[M+CH3COO]- 445.13397 200.2
[M+Na-2H]- 407.09479 194.2
[M]+ 386.11957 192.9
[M]- 386.12067 192.9
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

patents stripe