CID 43974

62268-37-5

Structural Information

Molecular Formula
C12H12ClNO2S
SMILES
C1CCN(C1)C2=C(S(=O)(=O)C3=CC=CC=C32)Cl
InChI
InChI=1S/C12H12ClNO2S/c13-12-11(14-7-3-4-8-14)9-5-1-2-6-10(9)17(12,15)16/h1-2,5-6H,3-4,7-8H2
InChIKey
IMJDQIRGKZGWFD-UHFFFAOYSA-N
Compound name
2-chloro-3-pyrrolidin-1-yl-1-benzothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.02774 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.035016 158.0
[M+Na]+ 292.016958 170.3
[M-H]- 268.020464 165.7
[M+NH4]+ 287.061563 181.7
[M+K]+ 307.990898 165.0
[M+H-H2O]+ 252.025000 153.7
[M+HCOO]- 314.025941 171.7
[M+CH3COO]- 328.041591 171.8
[M+Na-2H]- 290.002406 158.7
[M]+ 269.02719142 162.2
[M]- 269.02828858 162.2
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.