CID 9570867

91119-88-9

Structural Information

Molecular Formula
C20H29N3O4S
SMILES
CCN1C(=O)CSC2=C1C=C(C=C2)/C(=N/OCC(=O)OCCN(CC)CC)/C
InChI
InChI=1S/C20H29N3O4S/c1-5-22(6-2)10-11-26-20(25)13-27-21-15(4)16-8-9-18-17(12-16)23(7-3)19(24)14-28-18/h8-9,12H,5-7,10-11,13-14H2,1-4H3/b21-15+
InChIKey
AZGSBWHZOUNMEK-RCCKNPSSSA-N
Compound name
2-(diethylamino)ethyl 2-[(E)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.18787 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.195146 197.0
[M+Na]+ 430.177088 200.0
[M-H]- 406.180594 201.0
[M+NH4]+ 425.221693 208.4
[M+K]+ 446.151028 198.0
[M+H-H2O]+ 390.185130 187.7
[M+HCOO]- 452.186071 211.4
[M+CH3COO]- 466.201721 234.1
[M+Na-2H]- 428.162536 195.6
[M]+ 407.18732142 204.4
[M]- 407.18841858 204.4
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.