CID 5288615

(3s)-4-{[4-(but-2-ynyloxy)phenyl]sulfonyl}-n-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

Structural Information

Molecular Formula
C17H22N2O5S2
SMILES
CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCSC([C@@H]2C(=O)NO)(C)C
InChI
InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKey
CVZIHNYAZLXRRS-HNNXBMFYSA-N
Compound name
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

172
Patents

398.09702 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10430 198.3
[M+Na]+ 421.08624 205.4
[M-H]- 397.08974 199.8
[M+NH4]+ 416.13084 208.0
[M+K]+ 437.06018 199.8
[M+H-H2O]+ 381.09428 186.2
[M+HCOO]- 443.09522 199.5
[M+CH3COO]- 457.11087 219.3
[M+Na-2H]- 419.07169 197.5
[M]+ 398.09647 194.4
[M]- 398.09757 194.4
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