CID 12199305

Dtxsid701111532

Structural Information

Molecular Formula
C18H14N2O2S2
SMILES
CC1=CC2=C(C=C1)NC(=O)/C(=C\3/C(=O)NC4=C(S3)C=C(C=C4)C)/S2
InChI
InChI=1S/C18H14N2O2S2/c1-9-3-5-11-13(7-9)23-15(17(21)19-11)16-18(22)20-12-6-4-10(2)8-14(12)24-16/h3-8H,1-2H3,(H,19,21)(H,20,22)/b16-15+
InChIKey
OFGXYMXXUNLDTM-FOCLMDBBSA-N
Compound name
(2E)-7-methyl-2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.04968 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.05696 175.4
[M+Na]+ 377.03890 184.2
[M-H]- 353.04240 177.4
[M+NH4]+ 372.08350 187.3
[M+K]+ 393.01284 174.8
[M+H-H2O]+ 337.04694 168.6
[M+HCOO]- 399.04788 177.5
[M+CH3COO]- 413.06353 183.5
[M+Na-2H]- 375.02435 176.1
[M]+ 354.04913 172.1
[M]- 354.05023 172.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.