CID 12116239

2-((4-amino-3-methoxyphenyl)sulphonyl)ethyl hydrogen sulphate

Structural Information

Molecular Formula
C9H13NO7S2
SMILES
COC1=C(C=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)N
InChI
InChI=1S/C9H13NO7S2/c1-16-9-6-7(2-3-8(9)10)18(11,12)5-4-17-19(13,14)15/h2-3,6H,4-5,10H2,1H3,(H,13,14,15)
InChIKey
LXPCKCQPLWEYSW-UHFFFAOYSA-N
Compound name
2-(4-amino-3-methoxyphenyl)sulfonylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

311.01334 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.02062 164.0
[M+Na]+ 334.00256 171.2
[M-H]- 310.00606 165.2
[M+NH4]+ 329.04716 177.3
[M+K]+ 349.97650 167.1
[M+H-H2O]+ 294.01060 157.6
[M+HCOO]- 356.01154 175.1
[M+CH3COO]- 370.02719 196.6
[M+Na-2H]- 331.98801 167.9
[M]+ 311.01279 169.4
[M]- 311.01389 169.4
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

patents stripe