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]+ 355.056956 175.4
[M+Na]+ 377.038898 184.2
[M-H]- 353.042404 177.4
[M+NH4]+ 372.083503 187.3
[M+K]+ 393.012838 174.8
[M+H-H2O]+ 337.046940 168.6
[M+HCOO]- 399.047881 177.5
[M+CH3COO]- 413.063531 183.5
[M+Na-2H]- 375.024346 176.1
[M]+ 354.04913142 172.1
[M]- 354.05022858 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.