CID 688139

6965-01-1

Structural Information

Molecular Formula
C13H14N4S
SMILES
C1=CC(=CN=C1)CNC(=S)NCC2=CN=CC=C2
InChI
InChI=1S/C13H14N4S/c18-13(16-9-11-3-1-5-14-7-11)17-10-12-4-2-6-15-8-12/h1-8H,9-10H2,(H2,16,17,18)
InChIKey
KWZKQWNJGMWSDK-UHFFFAOYSA-N
Compound name
1,3-bis(pyridin-3-ylmethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

59
Patents

258.0939 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10118 155.8
[M+Na]+ 281.08312 161.9
[M-H]- 257.08662 159.5
[M+NH4]+ 276.12772 169.6
[M+K]+ 297.05706 156.3
[M+H-H2O]+ 241.09116 146.7
[M+HCOO]- 303.09210 174.1
[M+CH3COO]- 317.10775 166.4
[M+Na-2H]- 279.06857 161.7
[M]+ 258.09335 154.8
[M]- 258.09445 154.8
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

patents stripe