CID 9571616

Nsc689531

Structural Information

Molecular Formula
C20H19N5S
SMILES
C1=CC=C(C=C1)/C(=N\NC(=S)NCCC2=CC=CC=N2)/C3=CC=CC=N3
InChI
InChI=1S/C20H19N5S/c26-20(23-15-12-17-10-4-6-13-21-17)25-24-19(16-8-2-1-3-9-16)18-11-5-7-14-22-18/h1-11,13-14H,12,15H2,(H2,23,25,26)/b24-19+
InChIKey
HCWGGXUHVCIBHX-LYBHJNIJSA-N
Compound name
1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-(2-pyridin-2-ylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.1361 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14338 182.5
[M+Na]+ 384.12532 186.4
[M-H]- 360.12882 189.7
[M+NH4]+ 379.16992 191.5
[M+K]+ 400.09926 179.3
[M+H-H2O]+ 344.13336 171.1
[M+HCOO]- 406.13430 201.4
[M+CH3COO]- 420.14995 191.0
[M+Na-2H]- 382.11077 188.1
[M]+ 361.13555 181.1
[M]- 361.13665 181.1
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.