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

literature stripe

Patent stripe

patents stripe