CID 13253944

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

Structural Information

Molecular Formula
C21H26N2O5S
SMILES
CC1(C2=C(C=CC(=C2)OCCCCS(=N)(=O)C3=CC=C(C=C3)OC)NC(=O)O1)C
InChI
InChI=1S/C21H26N2O5S/c1-21(2)18-14-16(8-11-19(18)23-20(24)28-21)27-12-4-5-13-29(22,25)17-9-6-15(26-3)7-10-17/h6-11,14,22H,4-5,12-13H2,1-3H3,(H,23,24)
InChIKey
MHIRHYXZVNQMCM-UHFFFAOYSA-N
Compound name
6-[4-[(4-methoxyphenyl)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

418.15625 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.16353 197.1
[M+Na]+ 441.14547 208.2
[M+NH4]+ 436.19007 203.6
[M+K]+ 457.11941 198.8
[M-H]- 417.14897 200.3
[M+Na-2H]- 439.13092 202.8
[M]+ 418.15570 200.1
[M]- 418.15680 200.1
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