CID 9579096

Chembl3250557

Structural Information

Molecular Formula
C14H15N5S
SMILES
C/C(=N\NC(=S)NCC1=CC=CC=N1)/C2=CC=CC=N2
InChI
InChI=1S/C14H15N5S/c1-11(13-7-3-5-9-16-13)18-19-14(20)17-10-12-6-2-4-8-15-12/h2-9H,10H2,1H3,(H2,17,19,20)/b18-11+
InChIKey
BDLGUIFHNZIVFR-WOJGMQOQSA-N
Compound name
1-[(E)-1-pyridin-2-ylethylideneamino]-3-(pyridin-2-ylmethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

285.10483 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11211 163.6
[M+Na]+ 308.09405 168.9
[M-H]- 284.09755 168.6
[M+NH4]+ 303.13865 176.5
[M+K]+ 324.06799 163.8
[M+H-H2O]+ 268.10209 153.8
[M+HCOO]- 330.10303 183.2
[M+CH3COO]- 344.11868 206.4
[M+Na-2H]- 306.07950 169.1
[M]+ 285.10428 162.8
[M]- 285.10538 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.