CID 3002122

Chembl432812

Structural Information

Molecular Formula

C₁₂H₁₇BrN₄S

SMILES

C1CCN(C1)CCNC(=S)NC2=NC=C(C=C2)Br

InChI

InChI=1S/C12H17BrN4S/c13-10-3-4-11(15-9-10)16-12(18)14-5-8-17-6-1-2-7-17/h3-4,9H,1-2,5-8H2,(H2,14,15,16,18)

InChIKey

WSAWNSKJBYHZEP-UHFFFAOYSA-N

Compound name

1-(5-bromopyridin-2-yl)-3-(2-pyrrolidin-1-ylethyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 328.03574 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	329.04302	158.8
[M+Na]+	351.02496	167.6
[M-H]-	327.02846	165.0
[M+NH4]+	346.06956	175.8
[M+K]+	366.99890	154.6
[M+H-H2O]+	311.03300	156.5
[M+HCOO]-	373.03394	173.6
[M+CH3COO]-	387.04959	204.2
[M+Na-2H]-	349.01041	161.8
[M]+	328.03519	175.0
[M]-	328.03629	175.0

Literature stripe

literature stripe

Patent stripe

patents stripe