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

7
Patents

418.15625 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.163526 197.2
[M+Na]+ 441.145468 203.6
[M-H]- 417.148974 202.0
[M+NH4]+ 436.190073 207.1
[M+K]+ 457.119408 199.6
[M+H-H2O]+ 401.153510 188.8
[M+HCOO]- 463.154451 208.3
[M+CH3COO]- 477.170101 223.6
[M+Na-2H]- 439.130916 201.9
[M]+ 418.15570142 201.9
[M]- 418.15679858 201.9
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