CID 3080347

Brn 4501568

Structural Information

Molecular Formula
C15H17NO4S
SMILES
C[N+](C)(CC1=CC=CC=C1S(=O)(=O)C2=CC=CC(=C2)O)[O-]
InChI
InChI=1S/C15H17NO4S/c1-16(2,18)11-12-6-3-4-9-15(12)21(19,20)14-8-5-7-13(17)10-14/h3-10,17H,11H2,1-2H3
InChIKey
QPRZYHVGBDSKDI-UHFFFAOYSA-N
Compound name
1-[2-(3-hydroxyphenyl)sulfonylphenyl]-N,N-dimethylmethanamine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.08783 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09511 165.5
[M+Na]+ 330.07705 172.2
[M-H]- 306.08055 171.2
[M+NH4]+ 325.12165 179.5
[M+K]+ 346.05099 163.2
[M+H-H2O]+ 290.08509 163.2
[M+HCOO]- 352.08603 182.2
[M+CH3COO]- 366.10168 193.0
[M+Na-2H]- 328.06250 173.4
[M]+ 307.08728 165.5
[M]- 307.08838 165.5
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

No patent data available for this compound.