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 167.1
[M+Na]+ 328.06478 174.6
[M+NH4]+ 323.10938 172.9
[M+K]+ 344.03872 166.5
[M-H]- 304.06828 166.6
[M+Na-2H]- 326.05023 169.6
[M]+ 305.07501 168.7
[M]- 305.07611 168.7
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

No patent data available for this compound.