CID 12116239

26672-22-0

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 167.0
[M+Na]+ 334.00256 173.8
[M+NH4]+ 329.04716 170.8
[M+K]+ 349.97650 168.9
[M-H]- 310.00606 164.3
[M+Na-2H]- 331.98801 168.4
[M]+ 311.01279 167.7
[M]- 311.01389 167.7
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