CID 71778078

1268026-52-3

Structural Information

Molecular Formula
C11H10ClNO3S
SMILES
C1CC(=O)N2CCC3=CC(=CC1=C32)S(=O)(=O)Cl
InChI
InChI=1S/C11H10ClNO3S/c12-17(15,16)9-5-7-1-2-10(14)13-4-3-8(6-9)11(7)13/h5-6H,1-4H2
InChIKey
VWDHSLTXFBCAIG-UHFFFAOYSA-N
Compound name
11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.007 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.014276 157.2
[M+Na]+ 293.996218 167.9
[M-H]- 269.999724 161.0
[M+NH4]+ 289.040823 178.2
[M+K]+ 309.970158 163.3
[M+H-H2O]+ 254.004260 153.3
[M+HCOO]- 316.005201 166.0
[M+CH3COO]- 330.020851 192.4
[M+Na-2H]- 291.981666 161.3
[M]+ 271.00645142 161.9
[M]- 271.00754858 161.9
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

No patent data available for this compound.