CID 89759314

2095036-40-9

Structural Information

Molecular Formula
C20H20N2O8S
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-])OC
InChI
InChI=1S/C20H20N2O8S/c1-4-30-17-10-12(8-9-16(17)29-2)15(11-31(3,27)28)21-19(23)13-6-5-7-14(22(25)26)18(13)20(21)24/h5-10,15H,4,11H2,1-3H3/t15-/m1/s1
InChIKey
MQKGPVSCBKQSDG-OAHLLOKOSA-N
Compound name
2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

448.09402 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.10130 202.2
[M+Na]+ 471.08324 208.2
[M-H]- 447.08674 209.0
[M+NH4]+ 466.12784 211.7
[M+K]+ 487.05718 201.2
[M+H-H2O]+ 431.09128 199.1
[M+HCOO]- 493.09222 216.9
[M+CH3COO]- 507.10787 222.9
[M+Na-2H]- 469.06869 204.9
[M]+ 448.09347 208.7
[M]- 448.09457 208.7
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

patents stripe