CID 6510063

Brn 5600728

Structural Information

Molecular Formula
C16H14ClN3OS
SMILES
CN1/C(=N\C(=O)NC2=CC=C(C=C2)Cl)/CSC3=CC=CC=C31
InChI
InChI=1S/C16H14ClN3OS/c1-20-13-4-2-3-5-14(13)22-10-15(20)19-16(21)18-12-8-6-11(17)7-9-12/h2-9H,10H2,1H3,(H,18,21)/b19-15-
InChIKey
WFIAJVCXMNILKJ-CYVLTUHYSA-N
Compound name
(3Z)-1-(4-chlorophenyl)-3-(4-methyl-1,4-benzothiazin-3-ylidene)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0546 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06188 172.4
[M+Na]+ 354.04382 180.4
[M-H]- 330.04732 179.6
[M+NH4]+ 349.08842 187.5
[M+K]+ 370.01776 173.9
[M+H-H2O]+ 314.05186 164.6
[M+HCOO]- 376.05280 185.2
[M+CH3COO]- 390.06845 183.1
[M+Na-2H]- 352.02927 176.1
[M]+ 331.05405 174.1
[M]- 331.05515 174.1
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.