CID 373726

Nsc650628

Structural Information

Molecular Formula
C12H20N2O2S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCCCSCCN
InChI
InChI=1S/C12H20N2O2S2/c1-11-3-5-12(6-4-11)18(15,16)14-8-2-9-17-10-7-13/h3-6,14H,2,7-10,13H2,1H3
InChIKey
PYOJZWAJQZSOND-UHFFFAOYSA-N
Compound name
N-[3-(2-aminoethylsulfanyl)propyl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.09662 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10390 163.1
[M+Na]+ 311.08584 168.8
[M-H]- 287.08934 165.0
[M+NH4]+ 306.13044 178.3
[M+K]+ 327.05978 162.6
[M+H-H2O]+ 271.09388 155.8
[M+HCOO]- 333.09482 175.8
[M+CH3COO]- 347.11047 201.8
[M+Na-2H]- 309.07129 164.7
[M]+ 288.09607 165.3
[M]- 288.09717 165.3
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.