CID 6510065

(2,6-dimethylphenyl)(4-methyl-2h-1,4-benzothiazin-3(4h)-ylidene)urea

Structural Information

Molecular Formula
C18H19N3OS
SMILES
CC1=C(C(=CC=C1)C)NC(=O)/N=C\2/CSC3=CC=CC=C3N2C
InChI
InChI=1S/C18H19N3OS/c1-12-7-6-8-13(2)17(12)20-18(22)19-16-11-23-15-10-5-4-9-14(15)21(16)3/h4-10H,11H2,1-3H3,(H,20,22)/b19-16-
InChIKey
WTTOFEYIWIBJDK-MNDPQUGUSA-N
Compound name
(3Z)-1-(2,6-dimethylphenyl)-3-(4-methyl-1,4-benzothiazin-3-ylidene)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.12488 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13216 175.0
[M+Na]+ 348.11410 182.3
[M-H]- 324.11760 182.3
[M+NH4]+ 343.15870 189.8
[M+K]+ 364.08804 176.8
[M+H-H2O]+ 308.12214 166.2
[M+HCOO]- 370.12308 191.6
[M+CH3COO]- 384.13873 185.6
[M+Na-2H]- 346.09955 177.5
[M]+ 325.12433 175.5
[M]- 325.12543 175.5
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.