CID 9802768

Sc-276

Structural Information

Molecular Formula
C21H22N2O4S2
SMILES
C#CCN1CCC(CC1)(C(=O)NO)S(=O)(=O)C2=CC=C(C=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H22N2O4S2/c1-2-14-23-15-12-21(13-16-23,20(24)22-25)29(26,27)19-10-8-18(9-11-19)28-17-6-4-3-5-7-17/h1,3-11,25H,12-16H2,(H,22,24)
InChIKey
WXNWNNKHEJMQOM-UHFFFAOYSA-N
Compound name
N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

39
Patents

430.1021 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.10938 212.0
[M+Na]+ 453.09132 219.1
[M-H]- 429.09482 215.2
[M+NH4]+ 448.13592 219.9
[M+K]+ 469.06526 210.6
[M+H-H2O]+ 413.09936 198.4
[M+HCOO]- 475.10030 213.2
[M+CH3COO]- 489.11595 223.8
[M+Na-2H]- 451.07677 211.6
[M]+ 430.10155 205.3
[M]- 430.10265 205.3
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