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

literature stripe

Patent stripe

patents stripe