CID 90110

23464-46-2

Structural Information

Molecular Formula
C12H19NO3S2
SMILES
C1=CC=C(C=C1)CCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C12H19NO3S2/c14-18(15,16)17-11-10-13-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,14,15,16)
InChIKey
LBAPNIABYOOWDN-UHFFFAOYSA-N
Compound name
4-(2-sulfosulfanylethylamino)butylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.08063 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.08791 163.4
[M+Na]+ 312.06985 168.6
[M-H]- 288.07335 164.3
[M+NH4]+ 307.11445 178.2
[M+K]+ 328.04379 162.6
[M+H-H2O]+ 272.07789 156.5
[M+HCOO]- 334.07883 174.8
[M+CH3COO]- 348.09448 195.9
[M+Na-2H]- 310.05530 165.8
[M]+ 289.08008 166.6
[M]- 289.08118 166.6
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.