CID 373602

Nsc650206

Structural Information

Molecular Formula
C28H27Br2NO6S
SMILES
CCOC(=O)C1C(N(C(C(S1(=O)=O)C(=O)OC)C2=CC=C(C=C2)Br)CC3=CC=CC=C3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C28H27Br2NO6S/c1-3-37-28(33)26-24(20-11-15-22(30)16-12-20)31(17-18-7-5-4-6-8-18)23(19-9-13-21(29)14-10-19)25(27(32)36-2)38(26,34)35/h4-16,23-26H,3,17H2,1-2H3
InChIKey
RGFYIXPHTFWCMP-UHFFFAOYSA-N
Compound name
2-O-ethyl 6-O-methyl 4-benzyl-3,5-bis(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.99255 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.99983 202.6
[M+Na]+ 685.98177 209.1
[M-H]- 661.98527 214.0
[M+NH4]+ 681.02637 210.1
[M+K]+ 701.95571 195.7
[M+H-H2O]+ 645.98981 208.6
[M+HCOO]- 707.99075 208.8
[M+CH3COO]- 722.00640 251.8
[M+Na-2H]- 683.96722 202.5
[M]+ 662.99200 239.7
[M]- 662.99310 239.7
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.