CID 44462786

1219633-99-4

Structural Information

Molecular Formula
C19H22N2O3S2
SMILES
CC(C)S(=O)(=O)N[C@H]1CCOC[C@@H]1C2=CC=C(C=C2)C3=CC=C(S3)C#N
InChI
InChI=1S/C19H22N2O3S2/c1-13(2)26(22,23)21-18-9-10-24-12-17(18)14-3-5-15(6-4-14)19-8-7-16(11-20)25-19/h3-8,13,17-18,21H,9-10,12H2,1-2H3/t17-,18+/m1/s1
InChIKey
FFAGHPLLBXWCSF-MSOLQXFVSA-N
Compound name
N-[(3R,4S)-3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

6
Patents

390.10718 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.11446 203.5
[M+Na]+ 413.09640 212.1
[M-H]- 389.09990 211.9
[M+NH4]+ 408.14100 214.6
[M+K]+ 429.07034 206.5
[M+H-H2O]+ 373.10444 190.4
[M+HCOO]- 435.10538 209.8
[M+CH3COO]- 449.12103 225.6
[M+Na-2H]- 411.08185 201.1
[M]+ 390.10663 199.4
[M]- 390.10773 199.4
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