CID 217437

Brn 2993276

Structural Information

Molecular Formula
C14H23NO4S2
SMILES
COC1=CC=C(C=C1)CCCCNCCCSS(=O)(=O)O
InChI
InChI=1S/C14H23NO4S2/c1-19-14-8-6-13(7-9-14)5-2-3-10-15-11-4-12-20-21(16,17)18/h6-9,15H,2-5,10-12H2,1H3,(H,16,17,18)
InChIKey
JKPNBDINHLNEKN-UHFFFAOYSA-N
Compound name
1-methoxy-4-[4-(3-sulfosulfanylpropylamino)butyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.10684 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11412 174.6
[M+Na]+ 356.09606 179.3
[M-H]- 332.09956 175.3
[M+NH4]+ 351.14066 187.7
[M+K]+ 372.07000 173.5
[M+H-H2O]+ 316.10410 167.2
[M+HCOO]- 378.10504 185.5
[M+CH3COO]- 392.12069 205.0
[M+Na-2H]- 354.08151 175.8
[M]+ 333.10629 180.2
[M]- 333.10739 180.2
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.