CID 785504

331631-15-3

Structural Information

Molecular Formula
C17H17N3S
SMILES
C1=CC=C(C=C1)NC(=S)NCCC2=CNC3=CC=CC=C32
InChI
InChI=1S/C17H17N3S/c21-17(20-14-6-2-1-3-7-14)18-11-10-13-12-19-16-9-5-4-8-15(13)16/h1-9,12,19H,10-11H2,(H2,18,20,21)
InChIKey
OISAMYRWTWEYHW-UHFFFAOYSA-N
Compound name
1-[2-(1H-indol-3-yl)ethyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

295.11432 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12160 165.0
[M+Na]+ 318.10354 172.4
[M-H]- 294.10704 170.2
[M+NH4]+ 313.14814 181.3
[M+K]+ 334.07748 165.1
[M+H-H2O]+ 278.11158 157.5
[M+HCOO]- 340.11252 184.1
[M+CH3COO]- 354.12817 175.9
[M+Na-2H]- 316.08899 169.6
[M]+ 295.11377 165.1
[M]- 295.11487 165.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.