CID 3008562

[4-[1-(2-aminoethylsulfanyl)-2-nitro-ethyl]-2-(hydroxymethoxy)phenoxy]methanol

Structural Information

Molecular Formula
C12H18N2O6S
SMILES
C1=CC(=C(C=C1C(C[N+](=O)[O-])SCCN)OCO)OCO
InChI
InChI=1S/C12H18N2O6S/c13-3-4-21-12(6-14(17)18)9-1-2-10(19-7-15)11(5-9)20-8-16/h1-2,5,12,15-16H,3-4,6-8,13H2
InChIKey
KOJKIGXBZBNVPC-UHFFFAOYSA-N
Compound name
[4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]-2-(hydroxymethoxy)phenoxy]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.08856 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09584 166.8
[M+Na]+ 341.07778 169.8
[M-H]- 317.08128 166.4
[M+NH4]+ 336.12238 178.3
[M+K]+ 357.05172 162.6
[M+H-H2O]+ 301.08582 163.7
[M+HCOO]- 363.08676 183.0
[M+CH3COO]- 377.10241 195.8
[M+Na-2H]- 339.06323 168.7
[M]+ 318.08801 168.0
[M]- 318.08911 168.0
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.