CID 3001803

Chembl69952

Structural Information

Molecular Formula
C13H19BrN4S
SMILES
C1CCN(CC1)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C13H19BrN4S/c14-11-4-5-12(16-10-11)17-13(19)15-6-9-18-7-2-1-3-8-18/h4-5,10H,1-3,6-9H2,(H2,15,16,17,19)
InChIKey
OJYPMRCJFGEHKN-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-(2-piperidin-1-ylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

17
Patents

342.0514 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.05868 159.9
[M+Na]+ 365.04062 167.0
[M-H]- 341.04412 165.2
[M+NH4]+ 360.08522 174.4
[M+K]+ 381.01456 153.4
[M+H-H2O]+ 325.04866 157.3
[M+HCOO]- 387.04960 172.1
[M+CH3COO]- 401.06525 207.4
[M+Na-2H]- 363.02607 164.2
[M]+ 342.05085 174.2
[M]- 342.05195 174.2
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