CID 36102

Tosifen

Structural Information

Molecular Formula
C17H20N2O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N[C@@H](C)CC2=CC=CC=C2
InChI
InChI=1S/C17H20N2O3S/c1-13-8-10-16(11-9-13)23(21,22)19-17(20)18-14(2)12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H2,18,19,20)/t14-/m0/s1
InChIKey
XILWEASNBDKGSA-AWEZNQCLSA-N
Compound name
1-(4-methylphenyl)sulfonyl-3-[(2S)-1-phenylpropan-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

672
Patents

332.11948 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.126756 176.8
[M+Na]+ 355.108698 181.6
[M-H]- 331.112204 183.0
[M+NH4]+ 350.153303 189.9
[M+K]+ 371.082638 177.3
[M+H-H2O]+ 315.116740 168.5
[M+HCOO]- 377.117681 194.4
[M+CH3COO]- 391.133331 210.4
[M+Na-2H]- 353.094146 179.6
[M]+ 332.11893142 178.2
[M]- 332.12002858 178.2
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