CID 366854

Nsc635833

Structural Information

Molecular Formula
C21H20N2O5S
SMILES
CC1=C(C(=CC=C1)NC(=O)C(C2C(=O)NC3=CC=CC=C3S2)C(=O)C(=O)OC)C
InChI
InChI=1S/C21H20N2O5S/c1-11-7-6-9-13(12(11)2)22-19(25)16(17(24)21(27)28-3)18-20(26)23-14-8-4-5-10-15(14)29-18/h4-10,16,18H,1-3H3,(H,22,25)(H,23,26)
InChIKey
VRWUFOWKVHBEPN-UHFFFAOYSA-N
Compound name
methyl 4-(2,3-dimethylanilino)-2,4-dioxo-3-(3-oxo-4H-1,4-benzothiazin-2-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.10928 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.11656 193.4
[M+Na]+ 435.09850 197.3
[M-H]- 411.10200 197.3
[M+NH4]+ 430.14310 202.2
[M+K]+ 451.07244 193.3
[M+H-H2O]+ 395.10654 185.0
[M+HCOO]- 457.10748 202.9
[M+CH3COO]- 471.12313 225.1
[M+Na-2H]- 433.08395 191.1
[M]+ 412.10873 194.6
[M]- 412.10983 194.6
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.