CID 3065505

Brn 5596840

Structural Information

Molecular Formula
C15H12ClN3OS
SMILES
C1C(=NC2=CC=CC=C2S1)NC(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H12ClN3OS/c16-10-5-7-11(8-6-10)17-15(20)19-14-9-21-13-4-2-1-3-12(13)18-14/h1-8H,9H2,(H2,17,18,19,20)
InChIKey
GTHDVMMICKHEBL-UHFFFAOYSA-N
Compound name
1-(2H-1,4-benzothiazin-3-yl)-3-(4-chlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.03897 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.04625 167.2
[M+Na]+ 340.02819 181.5
[M+NH4]+ 335.07279 176.6
[M+K]+ 356.00213 171.0
[M-H]- 316.03169 173.2
[M+Na-2H]- 338.01364 176.4
[M]+ 317.03842 171.7
[M]- 317.03952 171.7
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.