CID 2517720

N-(4-fluoro-3-nitrophenyl)-3,4-dihydro-2h-1,5-benzodioxepine-7-sulfonamide

Structural Information

Molecular Formula
C15H13FN2O6S
SMILES
C1COC2=C(C=C(C=C2)S(=O)(=O)NC3=CC(=C(C=C3)F)[N+](=O)[O-])OC1
InChI
InChI=1S/C15H13FN2O6S/c16-12-4-2-10(8-13(12)18(19)20)17-25(21,22)11-3-5-14-15(9-11)24-7-1-6-23-14/h2-5,8-9,17H,1,6-7H2
InChIKey
XWJGBHHMPXGZMH-UHFFFAOYSA-N
Compound name
N-(4-fluoro-3-nitrophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.04782 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.05510 178.3
[M+Na]+ 391.03704 181.8
[M-H]- 367.04054 186.4
[M+NH4]+ 386.08164 186.8
[M+K]+ 407.01098 182.2
[M+H-H2O]+ 351.04508 174.7
[M+HCOO]- 413.04602 192.3
[M+CH3COO]- 427.06167 207.7
[M+Na-2H]- 389.02249 186.4
[M]+ 368.04727 175.0
[M]- 368.04837 175.0
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

No patent data available for this compound.