CID 13253945

2h-3,1-benzoxazin-2-one, 1,4-dihydro-4,4-dimethyl-6-(4-(s-(4-hydroxyphenyl)sulfonimidoyl)butoxy)-

Structural Information

Molecular Formula
C20H24N2O5S
SMILES
CC1(C2=C(C=CC(=C2)OCCCCS(=N)(=O)C3=CC=C(C=C3)O)NC(=O)O1)C
InChI
InChI=1S/C20H24N2O5S/c1-20(2)17-13-15(7-10-18(17)22-19(24)27-20)26-11-3-4-12-28(21,25)16-8-5-14(23)6-9-16/h5-10,13,21,23H,3-4,11-12H2,1-2H3,(H,22,24)
InChIKey
ZLOCWRKXFNPGJD-UHFFFAOYSA-N
Compound name
6-[4-[(4-hydroxyphenyl)sulfonimidoyl]butoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

404.1406 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.147876 192.9
[M+Na]+ 427.129818 199.3
[M-H]- 403.133324 196.4
[M+NH4]+ 422.174423 202.7
[M+K]+ 443.103758 194.7
[M+H-H2O]+ 387.137860 185.1
[M+HCOO]- 449.138801 202.8
[M+CH3COO]- 463.154451 218.6
[M+Na-2H]- 425.115266 197.8
[M]+ 404.14005142 195.5
[M]- 404.14114858 195.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe