CID 117838

26672-24-2

Structural Information

Molecular Formula
C10H15NO8S2
SMILES
COC1=CC(=C(C=C1N)OC)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C10H15NO8S2/c1-17-8-6-10(9(18-2)5-7(8)11)20(12,13)4-3-19-21(14,15)16/h5-6H,3-4,11H2,1-2H3,(H,14,15,16)
InChIKey
YTIYUMNTOZTPCC-UHFFFAOYSA-N
Compound name
2-(4-amino-2,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

153
Patents

341.0239 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.03118 170.1
[M+Na]+ 364.01312 177.0
[M-H]- 340.01662 171.3
[M+NH4]+ 359.05772 182.2
[M+K]+ 379.98706 173.5
[M+H-H2O]+ 324.02116 163.4
[M+HCOO]- 386.02210 181.0
[M+CH3COO]- 400.03775 203.1
[M+Na-2H]- 361.99857 173.5
[M]+ 341.02335 177.5
[M]- 341.02445 177.5
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