CID 210351

S-2-((4-(o-hydroxyphenyl)butyl)amino)ethyl thiosulfate

Structural Information

Molecular Formula
C12H19NO4S2
SMILES
C1=CC=C(C(=C1)CCCCNCCSS(=O)(=O)O)O
InChI
InChI=1S/C12H19NO4S2/c14-12-7-2-1-5-11(12)6-3-4-8-13-9-10-18-19(15,16)17/h1-2,5,7,13-14H,3-4,6,8-10H2,(H,15,16,17)
InChIKey
FKUGQEPPZIDKBV-UHFFFAOYSA-N
Compound name
1-hydroxy-2-[4-(2-sulfosulfanylethylamino)butyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.07556 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08284 165.9
[M+Na]+ 328.06478 171.0
[M-H]- 304.06828 165.5
[M+NH4]+ 323.10938 179.4
[M+K]+ 344.03872 164.7
[M+H-H2O]+ 288.07282 159.2
[M+HCOO]- 350.07376 175.9
[M+CH3COO]- 364.08941 196.8
[M+Na-2H]- 326.05023 167.7
[M]+ 305.07501 169.0
[M]- 305.07611 169.0
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.