CID 49853967

Pesampator

Structural Information

Molecular Formula
C18H20N2O4S2
SMILES
CC(C)S(=O)(=O)N[C@H]1COC[C@H]1OC2=CC=C(C=C2)C3=CC=C(S3)C#N
InChI
InChI=1S/C18H20N2O4S2/c1-12(2)26(21,22)20-16-10-23-11-17(16)24-14-5-3-13(4-6-14)18-8-7-15(9-19)25-18/h3-8,12,16-17,20H,10-11H2,1-2H3/t16-,17+/m0/s1
InChIKey
TTYKUKSFWHEBLI-DLBZAZTESA-N
Compound name
N-[(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

299
Patents

392.08646 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.09374 205.3
[M+Na]+ 415.07568 215.1
[M-H]- 391.07918 214.6
[M+NH4]+ 410.12028 218.1
[M+K]+ 431.04962 210.6
[M+H-H2O]+ 375.08372 193.1
[M+HCOO]- 437.08466 214.1
[M+CH3COO]- 451.10031 224.5
[M+Na-2H]- 413.06113 202.2
[M]+ 392.08591 204.4
[M]- 392.08701 204.4
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