CID 3001701

Akos003499043

Structural Information

Molecular Formula
C17H16N4OS
SMILES
C1=CC=C(C=C1)NC(=S)NNC(=O)CN2C=CC3=CC=CC=C32
InChI
InChI=1S/C17H16N4OS/c22-16(12-21-11-10-13-6-4-5-9-15(13)21)19-20-17(23)18-14-7-2-1-3-8-14/h1-11H,12H2,(H,19,22)(H2,18,20,23)
InChIKey
YFQKGSDDIXEMGQ-UHFFFAOYSA-N
Compound name
1-[(2-indol-1-ylacetyl)amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.1045 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11178 172.0
[M+Na]+ 347.09372 178.7
[M-H]- 323.09722 178.7
[M+NH4]+ 342.13832 187.2
[M+K]+ 363.06766 172.9
[M+H-H2O]+ 307.10176 163.8
[M+HCOO]- 369.10270 192.8
[M+CH3COO]- 383.11835 182.7
[M+Na-2H]- 345.07917 176.8
[M]+ 324.10395 173.1
[M]- 324.10505 173.1
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.