CID 210365

Brn 3008171

Structural Information

Molecular Formula
C20H25NO3S2
SMILES
C1CC2=C(C=CC(=C2)CCCCNCCSS(=O)(=O)O)C3=CC=CC=C31
InChI
InChI=1S/C20H25NO3S2/c22-26(23,24)25-14-13-21-12-4-3-5-16-8-11-20-18(15-16)10-9-17-6-1-2-7-19(17)20/h1-2,6-8,11,15,21H,3-5,9-10,12-14H2,(H,22,23,24)
InChIKey
IMWBCRPNDCWHIF-UHFFFAOYSA-N
Compound name
2-[4-(2-sulfosulfanylethylamino)butyl]-9,10-dihydrophenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.1276 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.13488 186.0
[M+Na]+ 414.11682 196.4
[M+NH4]+ 409.16142 194.0
[M+K]+ 430.09076 185.1
[M-H]- 390.12032 188.5
[M+Na-2H]- 412.10227 190.5
[M]+ 391.12705 189.2
[M]- 391.12815 189.2
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.