CID 9579095

Chembl3250275

Structural Information

Molecular Formula
C16H18N4S
SMILES
CC1=CC=CC=C1CNC(=S)N/N=C(\C)/C2=CC=CC=N2
InChI
InChI=1S/C16H18N4S/c1-12-7-3-4-8-14(12)11-18-16(21)20-19-13(2)15-9-5-6-10-17-15/h3-10H,11H2,1-2H3,(H2,18,20,21)/b19-13+
InChIKey
BAJRMSLOHGFADJ-CPNJWEJPSA-N
Compound name
1-[(2-methylphenyl)methyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

298.1252 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13248 169.3
[M+Na]+ 321.11442 174.4
[M-H]- 297.11792 175.6
[M+NH4]+ 316.15902 183.2
[M+K]+ 337.08836 169.2
[M+H-H2O]+ 281.12246 160.0
[M+HCOO]- 343.12340 189.4
[M+CH3COO]- 357.13905 210.8
[M+Na-2H]- 319.09987 172.7
[M]+ 298.12465 169.0
[M]- 298.12575 169.0
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.