CID 9579094

Chembl341322

Structural Information

Molecular Formula
C15H16N4S
SMILES
C/C(=N\NC(=S)NCC1=CC=CC=C1)/C2=CC=CC=N2
InChI
InChI=1S/C15H16N4S/c1-12(14-9-5-6-10-16-14)18-19-15(20)17-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,17,19,20)/b18-12+
InChIKey
REVOZSWCWMNWMO-LDADJPATSA-N
Compound name
1-benzyl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

284.10956 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11684 164.4
[M+Na]+ 307.09878 169.1
[M-H]- 283.10228 170.5
[M+NH4]+ 302.14338 178.6
[M+K]+ 323.07272 164.0
[M+H-H2O]+ 267.10682 155.0
[M+HCOO]- 329.10776 184.8
[M+CH3COO]- 343.12341 206.7
[M+Na-2H]- 305.08423 169.0
[M]+ 284.10901 163.3
[M]- 284.11011 163.3
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