CID 5288814

N-hydroxy-4-[(4-methoxylphenyl)sulfonyl]-2,2-dimethyl-hexahydro-1,4-thiazepine-3(s)-carboxamide

Structural Information

Molecular Formula
C15H22N2O5S2
SMILES
CC1([C@H](N(CCCS1)S(=O)(=O)C2=CC=C(C=C2)OC)C(=O)NO)C
InChI
InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1
InChIKey
CYYCSKFJEOSZTF-CYBMUJFWSA-N
Compound name
(3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

374.09702 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10430 183.9
[M+Na]+ 397.08624 185.7
[M-H]- 373.08974 187.0
[M+NH4]+ 392.13084 194.3
[M+K]+ 413.06018 187.4
[M+H-H2O]+ 357.09428 176.6
[M+HCOO]- 419.09522 189.4
[M+CH3COO]- 433.11087 211.2
[M+Na-2H]- 395.07169 184.0
[M]+ 374.09647 181.6
[M]- 374.09757 181.6
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