CID 6110652

Nsc668325

Structural Information

Molecular Formula
C19H15ClN4S
SMILES
C1=CC=C(C=C1)/C(=N\NC(=S)NC2=CC=C(C=C2)Cl)/C3=CC=CC=N3
InChI
InChI=1S/C19H15ClN4S/c20-15-9-11-16(12-10-15)22-19(25)24-23-18(14-6-2-1-3-7-14)17-8-4-5-13-21-17/h1-13H,(H2,22,24,25)/b23-18+
InChIKey
ZCNFOECEQFCKQH-PTGBLXJZSA-N
Compound name
1-(4-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]+ 367.07788 182.8
[M+Na]+ 389.05982 188.7
[M-H]- 365.06332 191.8
[M+NH4]+ 384.10442 194.3
[M+K]+ 405.03376 180.8
[M+H-H2O]+ 349.06786 173.2
[M+HCOO]- 411.06880 198.8
[M+CH3COO]- 425.08445 192.3
[M+Na-2H]- 387.04527 187.2
[M]+ 366.07005 183.5
[M]- 366.07115 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.