CID 4369171

Al-6629, [2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide,2-(3-methoxyphenyl)-3-(4-morpholinyl)-, 1,1-dioxide]

Structural Information

Molecular Formula
C18H21N3O6S3
SMILES
COC1=CC=CC(=C1)N2C(=CC3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N)CN4CCOCC4
InChI
InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)
InChIKey
XSUAVPPTKHUTDX-UHFFFAOYSA-N
Compound name
2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

471.05923 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.06651 202.1
[M+Na]+ 494.04845 209.9
[M-H]- 470.05195 207.9
[M+NH4]+ 489.09305 210.7
[M+K]+ 510.02239 204.5
[M+H-H2O]+ 454.05649 196.7
[M+HCOO]- 516.05743 203.7
[M+CH3COO]- 530.07308 209.1
[M+Na-2H]- 492.03390 205.9
[M]+ 471.05868 204.6
[M]- 471.05978 204.6
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

patents stripe