CID 305669

Nsc202705

Structural Information

Molecular Formula
C13H9ClN4OS
SMILES
C1=CC2=NSN=C2C(=C1)NC(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C13H9ClN4OS/c14-8-4-6-9(7-5-8)15-13(19)16-10-2-1-3-11-12(10)18-20-17-11/h1-7H,(H2,15,16,19)
InChIKey
AKBREOYDSCCWEC-UHFFFAOYSA-N
Compound name
1-(2,1,3-benzothiadiazol-4-yl)-3-(4-chlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

304.01855 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.02583 162.8
[M+Na]+ 327.00777 173.7
[M-H]- 303.01127 169.0
[M+NH4]+ 322.05237 179.1
[M+K]+ 342.98171 167.1
[M+H-H2O]+ 287.01581 155.4
[M+HCOO]- 349.01675 178.9
[M+CH3COO]- 363.03240 175.0
[M+Na-2H]- 324.99322 168.5
[M]+ 304.01800 167.6
[M]- 304.01910 167.6
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.