CID 6102708

4-({4-[(4-aminobut-2-ynyl)oxy]phenyl}sulfonyl)-n-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

Structural Information

Molecular Formula
C17H23N3O5S2
SMILES
CC1([C@@H](N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OCC#CCN)C(=O)NO)C
InChI
InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKey
AANXPIMDONQTQF-HNNXBMFYSA-N
Compound name
(3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

413.1079 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.11518 202.3
[M+Na]+ 436.09712 208.3
[M-H]- 412.10062 202.8
[M+NH4]+ 431.14172 210.8
[M+K]+ 452.07106 202.6
[M+H-H2O]+ 396.10516 189.8
[M+HCOO]- 458.10610 203.5
[M+CH3COO]- 472.12175 223.1
[M+Na-2H]- 434.08257 201.3
[M]+ 413.10735 196.6
[M]- 413.10845 196.6
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