CID 16227739

8-nitro-3,4-dihydro-2h-1,5-benzodioxepine-7-sulfonyl chloride

Structural Information

Molecular Formula
C9H8ClNO6S
SMILES
C1COC2=C(C=C(C(=C2)[N+](=O)[O-])S(=O)(=O)Cl)OC1
InChI
InChI=1S/C9H8ClNO6S/c10-18(14,15)9-5-8-7(4-6(9)11(12)13)16-2-1-3-17-8/h4-5H,1-3H2
InChIKey
XRDCWJOKVBILGR-UHFFFAOYSA-N
Compound name
8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.97607 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.98335 155.5
[M+Na]+ 315.96529 161.3
[M-H]- 291.96879 162.1
[M+NH4]+ 311.00989 168.5
[M+K]+ 331.93923 161.9
[M+H-H2O]+ 275.97333 155.2
[M+HCOO]- 337.97427 166.1
[M+CH3COO]- 351.98992 189.5
[M+Na-2H]- 313.95074 164.2
[M]+ 292.97552 155.8
[M]- 292.97662 155.8
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.