CID 119775

Brn 2889924

Structural Information

Molecular Formula
C19H33NO3S2
SMILES
C1=CC=C(C=C1)CCCCCCCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C19H33NO3S2/c21-25(22,23)24-18-17-20-16-12-7-5-3-1-2-4-6-9-13-19-14-10-8-11-15-19/h8,10-11,14-15,20H,1-7,9,12-13,16-18H2,(H,21,22,23)
InChIKey
PVVOWFXFXMECMS-UHFFFAOYSA-N
Compound name
11-(2-sulfosulfanylethylamino)undecylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1902 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.19748 191.5
[M+Na]+ 410.17942 193.6
[M-H]- 386.18292 191.0
[M+NH4]+ 405.22402 202.4
[M+K]+ 426.15336 186.1
[M+H-H2O]+ 370.18746 183.3
[M+HCOO]- 432.18840 200.7
[M+CH3COO]- 446.20405 216.3
[M+Na-2H]- 408.16487 191.0
[M]+ 387.18965 197.1
[M]- 387.19075 197.1
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.