CID 87176

Bensultap

Structural Information

Molecular Formula
C17H21NO4S4
SMILES
CN(C)C(CSS(=O)(=O)C1=CC=CC=C1)CSS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
InChIKey
YFXPPSKYMBTNAV-UHFFFAOYSA-N
Compound name
1,3-bis(benzenesulfonylsulfanyl)-N,N-dimethylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

13
References

81475
Patents

431.03534 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.04262 202.5
[M+Na]+ 454.02456 206.5
[M-H]- 430.02806 205.8
[M+NH4]+ 449.06916 211.1
[M+K]+ 469.99850 197.2
[M+H-H2O]+ 414.03260 193.9
[M+HCOO]- 476.03354 202.1
[M+CH3COO]- 490.04919 223.0
[M+Na-2H]- 452.01001 205.7
[M]+ 431.03479 203.3
[M]- 431.03589 203.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe