CID 3002124

Chembl117182

Structural Information

Molecular Formula
C13H19BrN4S
SMILES
CN1CCCC1CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C13H19BrN4S/c1-18-8-2-3-11(18)6-7-15-13(19)17-12-5-4-10(14)9-16-12/h4-5,9,11H,2-3,6-8H2,1H3,(H2,15,16,17,19)
InChIKey
AOJDCVGKKKIUDF-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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 163.5
[M+Na]+ 365.04062 172.7
[M-H]- 341.04412 169.9
[M+NH4]+ 360.08522 180.3
[M+K]+ 381.01456 159.4
[M+H-H2O]+ 325.04866 161.2
[M+HCOO]- 387.04960 177.9
[M+CH3COO]- 401.06525 208.0
[M+Na-2H]- 363.02607 165.4
[M]+ 342.05085 180.4
[M]- 342.05195 180.4
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.