CID 3065507

Brn 5606661

Structural Information

Molecular Formula
C17H17N3OS
SMILES
CC1=C(C(=CC=C1)C)NC(=O)NC2=NC3=CC=CC=C3SC2
InChI
InChI=1S/C17H17N3OS/c1-11-6-5-7-12(2)16(11)20-17(21)19-15-10-22-14-9-4-3-8-13(14)18-15/h3-9H,10H2,1-2H3,(H2,18,19,20,21)
InChIKey
HNAJGGNAEGWRJA-UHFFFAOYSA-N
Compound name
1-(2H-1,4-benzothiazin-3-yl)-3-(2,6-dimethylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.10922 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11650 169.9
[M+Na]+ 334.09844 183.4
[M+NH4]+ 329.14304 178.9
[M+K]+ 350.07238 173.5
[M-H]- 310.10194 175.9
[M+Na-2H]- 332.08389 178.4
[M]+ 311.10867 174.0
[M]- 311.10977 174.0
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.