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

4
Patents

404.1406 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14788 192.9
[M+Na]+ 427.12982 199.3
[M-H]- 403.13332 196.4
[M+NH4]+ 422.17442 202.7
[M+K]+ 443.10376 194.7
[M+H-H2O]+ 387.13786 185.1
[M+HCOO]- 449.13880 202.8
[M+CH3COO]- 463.15445 218.6
[M+Na-2H]- 425.11527 197.8
[M]+ 404.14005 195.5
[M]- 404.14115 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