CID 6104935

Nsc668324

Structural Information

Molecular Formula
C19H15ClN4S
SMILES
C1=CC=C(C=C1)/C(=N\NC(=S)NC2=CC(=CC=C2)Cl)/C3=CC=CC=N3
InChI
InChI=1S/C19H15ClN4S/c20-15-9-6-10-16(13-15)22-19(25)24-23-18(14-7-2-1-3-8-14)17-11-4-5-12-21-17/h1-13H,(H2,22,24,25)/b23-18+
InChIKey
DDMBEZBBDVOBMQ-PTGBLXJZSA-N
Compound name
1-(3-chlorophenyl)-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.0706 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.077876 182.8
[M+Na]+ 389.059818 188.7
[M-H]- 365.063324 191.8
[M+NH4]+ 384.104423 194.3
[M+K]+ 405.033758 180.8
[M+H-H2O]+ 349.067860 173.2
[M+HCOO]- 411.068801 198.8
[M+CH3COO]- 425.084451 192.3
[M+Na-2H]- 387.045266 187.2
[M]+ 366.07005142 183.5
[M]- 366.07114858 183.5
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.