CID 217515

Brn 2478560

Structural Information

Molecular Formula
C16H27NO4S2
SMILES
CC(C)C1=CC=CC=C1OCCCCNCCCSS(=O)(=O)O
InChI
InChI=1S/C16H27NO4S2/c1-14(2)15-8-3-4-9-16(15)21-12-6-5-10-17-11-7-13-22-23(18,19)20/h3-4,8-9,14,17H,5-7,10-13H2,1-2H3,(H,18,19,20)
InChIKey
KCAPVMUYUKCPKM-UHFFFAOYSA-N
Compound name
1-propan-2-yl-2-[4-(3-sulfosulfanylpropylamino)butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.13815 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14543 183.1
[M+Na]+ 384.12737 186.5
[M-H]- 360.13087 183.4
[M+NH4]+ 379.17197 194.9
[M+K]+ 400.10131 180.8
[M+H-H2O]+ 344.13541 175.4
[M+HCOO]- 406.13635 192.2
[M+CH3COO]- 420.15200 211.6
[M+Na-2H]- 382.11282 182.5
[M]+ 361.13760 188.8
[M]- 361.13870 188.8
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.