CID 3001261

Pyrid-et cl-pyrid-thiourea

Structural Information

Molecular Formula
C13H13ClN4S
SMILES
C1=CC=NC(=C1)CCNC(=S)NC2=NC=C(C=C2)Cl
InChI
InChI=1S/C13H13ClN4S/c14-10-4-5-12(17-9-10)18-13(19)16-8-6-11-3-1-2-7-15-11/h1-5,7,9H,6,8H2,(H2,16,17,18,19)
InChIKey
OYVHPCUHJZXQKH-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-(2-pyridin-2-ylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.05493 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.06221 162.2
[M+Na]+ 315.04415 169.7
[M-H]- 291.04765 166.1
[M+NH4]+ 310.08875 175.7
[M+K]+ 331.01809 162.7
[M+H-H2O]+ 275.05219 153.9
[M+HCOO]- 337.05313 175.8
[M+CH3COO]- 351.06878 172.7
[M+Na-2H]- 313.02960 166.8
[M]+ 292.05438 163.6
[M]- 292.05548 163.6
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

No patent data available for this compound.