CID 78299

N,n-bis(p-tolylsulfonylmethyl)ethylamine

Structural Information

Molecular Formula
C18H23NO4S2
SMILES
CCN(CS(=O)(=O)C1=CC=C(C=C1)C)CS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C18H23NO4S2/c1-4-19(13-24(20,21)17-9-5-15(2)6-10-17)14-25(22,23)18-11-7-16(3)8-12-18/h5-12H,4,13-14H2,1-3H3
InChIKey
QUVOXOIEHSGNAH-UHFFFAOYSA-N
Compound name
N,N-bis[(4-methylphenyl)sulfonylmethyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

381.10684 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.11412 188.1
[M+Na]+ 404.09606 194.8
[M-H]- 380.09956 195.3
[M+NH4]+ 399.14066 200.5
[M+K]+ 420.07000 189.6
[M+H-H2O]+ 364.10410 179.9
[M+HCOO]- 426.10504 200.1
[M+CH3COO]- 440.12069 218.3
[M+Na-2H]- 402.08151 190.5
[M]+ 381.10629 194.3
[M]- 381.10739 194.3
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

patents stripe