CID 383310

Nsc671423

Structural Information

Molecular Formula
C26H23N3O4S
SMILES
CCOC(=O)C1=CC=C(C=C1)NC2=NC3=CC=CC=C3SC2=NC4=CC=C(C=C4)C(=O)OCC
InChI
InChI=1S/C26H23N3O4S/c1-3-32-25(30)17-9-13-19(14-10-17)27-23-24(34-22-8-6-5-7-21(22)29-23)28-20-15-11-18(12-16-20)26(31)33-4-2/h5-16H,3-4H2,1-2H3,(H,27,29)
InChIKey
PDRBKBDXNLQMAH-UHFFFAOYSA-N
Compound name
ethyl 4-[[2-(4-ethoxycarbonylphenyl)imino-1,4-benzothiazin-3-yl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.14093 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.14821 212.8
[M+Na]+ 496.13015 218.5
[M-H]- 472.13365 222.6
[M+NH4]+ 491.17475 220.0
[M+K]+ 512.10409 212.9
[M+H-H2O]+ 456.13819 201.0
[M+HCOO]- 518.13913 230.2
[M+CH3COO]- 532.15478 240.5
[M+Na-2H]- 494.11560 215.4
[M]+ 473.14038 218.4
[M]- 473.14148 218.4
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.