CID 16205699

Brn 4476423

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
C/C(=N\OC)/C1=CC2=C(C=C1)SCC(=O)N2C
InChI
InChI=1S/C12H14N2O2S/c1-8(13-16-3)9-4-5-11-10(6-9)14(2)12(15)7-17-11/h4-6H,7H2,1-3H3/b13-8+
InChIKey
NLILGVWDUGMPIM-MDWZMJQESA-N
Compound name
6-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-methyl-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0776 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08488 152.9
[M+Na]+ 273.06682 161.0
[M-H]- 249.07032 157.4
[M+NH4]+ 268.11142 171.1
[M+K]+ 289.04076 158.2
[M+H-H2O]+ 233.07486 145.9
[M+HCOO]- 295.07580 169.2
[M+CH3COO]- 309.09145 198.3
[M+Na-2H]- 271.05227 155.9
[M]+ 250.07705 155.7
[M]- 250.07815 155.7
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.