CID 9578959

Nsc668299

Structural Information

Molecular Formula
C17H20N4S
SMILES
CCN(CC)C(=S)N/N=C(\C1=CC=CC=C1)/C2=CC=CC=N2
InChI
InChI=1S/C17H20N4S/c1-3-21(4-2)17(22)20-19-16(14-10-6-5-7-11-14)15-12-8-9-13-18-15/h5-13H,3-4H2,1-2H3,(H,20,22)/b19-16+
InChIKey
NGDTWGMNFOZDDX-KNTRCKAVSA-N
Compound name
1,1-diethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.14087 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14815 174.2
[M+Na]+ 335.13009 178.1
[M-H]- 311.13359 181.4
[M+NH4]+ 330.17469 187.8
[M+K]+ 351.10403 174.0
[M+H-H2O]+ 295.13813 164.2
[M+HCOO]- 357.13907 194.4
[M+CH3COO]- 371.15472 216.0
[M+Na-2H]- 333.11554 177.1
[M]+ 312.14032 175.1
[M]- 312.14142 175.1
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

No patent data available for this compound.