CID 16205704

Brn 4536626

Structural Information

Molecular Formula
C18H18N2O2S
SMILES
C/C(=N\OCC1=CC=CC=C1)/C2=CC3=C(C=C2)SCC(=O)N3C
InChI
InChI=1S/C18H18N2O2S/c1-13(19-22-11-14-6-4-3-5-7-14)15-8-9-17-16(10-15)20(2)18(21)12-23-17/h3-10H,11-12H2,1-2H3/b19-13+
InChIKey
JNANMDRBFVPJHZ-CPNJWEJPSA-N
Compound name
4-methyl-6-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1089 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11618 174.4
[M+Na]+ 349.09812 181.2
[M-H]- 325.10162 181.3
[M+NH4]+ 344.14272 188.8
[M+K]+ 365.07206 176.4
[M+H-H2O]+ 309.10616 165.3
[M+HCOO]- 371.10710 190.2
[M+CH3COO]- 385.12275 212.1
[M+Na-2H]- 347.08357 176.9
[M]+ 326.10835 176.6
[M]- 326.10945 176.6
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.