CID 483535

1-benzyl-3-[(2-hydroxyethoxy)methyl]-6-phenyl-thienol[2,3-c][1,2,6]thiadiazin-4(3h)-one 2,2-dioxide

Structural Information

Molecular Formula
C22H22N2O5S2
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(S3)C4=CC=CC=C4)C(=O)N(S2(=O)=O)CCOCCO
InChI
InChI=1S/C22H22N2O5S2/c25-12-14-29-13-11-23-21(26)19-15-20(18-9-5-2-6-10-18)30-22(19)24(31(23,27)28)16-17-7-3-1-4-8-17/h1-10,15,25H,11-14,16H2
InChIKey
OKDPYUJRHQASMK-UHFFFAOYSA-N
Compound name
1-benzyl-3-[2-(2-hydroxyethoxy)ethyl]-2,2-dioxo-6-phenylthieno[2,3-c][1,2,6]thiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.09702 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.10430 203.3
[M+Na]+ 481.08624 212.0
[M-H]- 457.08974 209.5
[M+NH4]+ 476.13084 213.9
[M+K]+ 497.06018 204.9
[M+H-H2O]+ 441.09428 195.5
[M+HCOO]- 503.09522 211.5
[M+CH3COO]- 517.11087 211.4
[M+Na-2H]- 479.07169 203.4
[M]+ 458.09647 209.3
[M]- 458.09757 209.3
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.