CID 3001140

181305-55-5

Structural Information

Molecular Formula
C16H15BrN4S
SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC(=S)NC3=NC=C(C=C3)Br
InChI
InChI=1S/C16H15BrN4S/c17-12-5-6-15(20-10-12)21-16(22)18-8-7-11-9-19-14-4-2-1-3-13(11)14/h1-6,9-10,19H,7-8H2,(H2,18,20,21,22)
InChIKey
GYXKZCBDZOVHQK-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

374.02008 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.02736 167.6
[M+Na]+ 397.00930 179.1
[M-H]- 373.01280 174.4
[M+NH4]+ 392.05390 183.6
[M+K]+ 412.98324 164.0
[M+H-H2O]+ 357.01734 166.0
[M+HCOO]- 419.01828 183.7
[M+CH3COO]- 433.03393 180.1
[M+Na-2H]- 394.99475 173.6
[M]+ 374.01953 186.8
[M]- 374.02063 186.8
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.