CID 58894

Malonic acid, 2-acetamido-2-((4,4-dimethyl-4h-1,3-benzothiazin-2-yl)methyl)-, diethyl ester

Structural Information

Molecular Formula
C20H26N2O5S
SMILES
CCOC(=O)C(CC1=NC(C2=CC=CC=C2S1)(C)C)(C(=O)OCC)NC(=O)C
InChI
InChI=1S/C20H26N2O5S/c1-6-26-17(24)20(21-13(3)23,18(25)27-7-2)12-16-22-19(4,5)14-10-8-9-11-15(14)28-16/h8-11H,6-7,12H2,1-5H3,(H,21,23)
InChIKey
RSOUUILAPWMSFZ-UHFFFAOYSA-N
Compound name
diethyl 2-acetamido-2-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.15625 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.16353 195.0
[M+Na]+ 429.14547 199.3
[M-H]- 405.14897 196.9
[M+NH4]+ 424.19007 207.3
[M+K]+ 445.11941 197.3
[M+H-H2O]+ 389.15351 188.1
[M+HCOO]- 451.15445 205.7
[M+CH3COO]- 465.17010 224.0
[M+Na-2H]- 427.13092 196.9
[M]+ 406.15570 201.9
[M]- 406.15680 201.9
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.