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 166.0
[M+Na]+ 340.02819 173.9
[M-H]- 316.03169 172.1
[M+NH4]+ 335.07279 181.0
[M+K]+ 356.00213 167.2
[M+H-H2O]+ 300.03623 158.7
[M+HCOO]- 362.03717 179.1
[M+CH3COO]- 376.05282 176.8
[M+Na-2H]- 338.01364 171.8
[M]+ 317.03842 167.3
[M]- 317.03952 167.3
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.