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 185.6
[M+Na]+ 414.11682 190.7
[M-H]- 390.12032 187.3
[M+NH4]+ 409.16142 198.5
[M+K]+ 430.09076 183.3
[M+H-H2O]+ 374.12486 178.8
[M+HCOO]- 436.12580 193.1
[M+CH3COO]- 450.14145 217.4
[M+Na-2H]- 412.10227 190.7
[M]+ 391.12705 189.4
[M]- 391.12815 189.4
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.