CID 3065504

Brn 5600931

Structural Information

Molecular Formula
C16H15N3O2S
SMILES
COC1=CC=C(C=C1)NC(=O)NC2=NC3=CC=CC=C3SC2
InChI
InChI=1S/C16H15N3O2S/c1-21-12-8-6-11(7-9-12)17-16(20)19-15-10-22-14-5-3-2-4-13(14)18-15/h2-9H,10H2,1H3,(H2,17,18,19,20)
InChIKey
AMOPVPKHEQWRFL-UHFFFAOYSA-N
Compound name
1-(2H-1,4-benzothiazin-3-yl)-3-(4-methoxyphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.0885 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09578 167.5
[M+Na]+ 336.07772 174.0
[M-H]- 312.08122 173.4
[M+NH4]+ 331.12232 181.5
[M+K]+ 352.05166 169.1
[M+H-H2O]+ 296.08576 158.9
[M+HCOO]- 358.08670 184.9
[M+CH3COO]- 372.10235 178.0
[M+Na-2H]- 334.06317 173.4
[M]+ 313.08795 168.2
[M]- 313.08905 168.2
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.