CID 9579503

127142-26-1

Structural Information

Molecular Formula
C14H13ClN6OS
SMILES
C1=CC=C(C(=C1)NC(=O)NNC(=S)N/N=C/C2=CC=CC=N2)Cl
InChI
InChI=1S/C14H13ClN6OS/c15-11-6-1-2-7-12(11)18-13(22)19-21-14(23)20-17-9-10-5-3-4-8-16-10/h1-9H,(H2,18,19,22)(H2,20,21,23)/b17-9+
InChIKey
ATVUFCMXMZNXIB-RQZCQDPDSA-N
Compound name
1-(2-chlorophenyl)-3-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.056 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.06328 176.3
[M+Na]+ 371.04522 181.5
[M-H]- 347.04872 182.7
[M+NH4]+ 366.08982 188.3
[M+K]+ 387.01916 175.3
[M+H-H2O]+ 331.05326 167.5
[M+HCOO]- 393.05420 194.9
[M+CH3COO]- 407.06985 218.4
[M+Na-2H]- 369.03067 181.8
[M]+ 348.05545 176.6
[M]- 348.05655 176.6
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.