CID 2738787

Maybridge3_006220

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
C1COC2=C(C=C(C=C2)S(=O)(=O)NCCC3=CC=CC=N3)OC1
InChI
InChI=1S/C16H18N2O4S/c19-23(20,18-9-7-13-4-1-2-8-17-13)14-5-6-15-16(12-14)22-11-3-10-21-15/h1-2,4-6,8,12,18H,3,7,9-11H2
InChIKey
HZSBVOFCUNIENO-UHFFFAOYSA-N
Compound name
N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

334.09872 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.105996 174.8
[M+Na]+ 357.087938 179.2
[M-H]- 333.091444 182.4
[M+NH4]+ 352.132543 184.4
[M+K]+ 373.061878 182.3
[M+H-H2O]+ 317.095980 167.2
[M+HCOO]- 379.096921 187.8
[M+CH3COO]- 393.112571 184.2
[M+Na-2H]- 355.073386 181.5
[M]+ 334.09817142 174.2
[M]- 334.09926858 174.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.