CID 82342

10079-20-6

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

147
Patents

311.01334 Da
Monoisotopic Mass

0.0
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

literature stripe

Patent stripe

patents stripe