CID 2917429

1-[2-(1h-indol-3-yl)ethyl]-3-methylthiourea

Structural Information

Molecular Formula
C12H15N3S
SMILES
CNC(=S)NCCC1=CNC2=CC=CC=C21
InChI
InChI=1S/C12H15N3S/c1-13-12(16)14-7-6-9-8-15-11-5-3-2-4-10(9)11/h2-5,8,15H,6-7H2,1H3,(H2,13,14,16)
InChIKey
KTCBLMXNWYGCRT-UHFFFAOYSA-N
Compound name
1-[2-(1H-indol-3-yl)ethyl]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

161
Patents

233.09866 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.105936 150.0
[M+Na]+ 256.087878 158.0
[M-H]- 232.091384 152.3
[M+NH4]+ 251.132483 169.1
[M+K]+ 272.061818 152.5
[M+H-H2O]+ 216.095920 143.5
[M+HCOO]- 278.096861 169.0
[M+CH3COO]- 292.112511 190.9
[M+Na-2H]- 254.073326 154.2
[M]+ 233.09811142 150.6
[M]- 233.09920858 150.6
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