CID 3046529

Brn 1382987

Structural Information

Molecular Formula
C11H12ClNO3S
SMILES
CN(CCO)C1=C(S(=O)(=O)C2=CC=CC=C21)Cl
InChI
InChI=1S/C11H12ClNO3S/c1-13(6-7-14)10-8-4-2-3-5-9(8)17(15,16)11(10)12/h2-5,14H,6-7H2,1H3
InChIKey
IOUHCPUPYHPFMP-UHFFFAOYSA-N
Compound name
2-[(2-chloro-1,1-dioxo-1-benzothiophen-3-yl)-methylamino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.02264 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.029916 154.1
[M+Na]+ 296.011858 165.5
[M-H]- 272.015364 159.8
[M+NH4]+ 291.056463 176.9
[M+K]+ 311.985798 161.0
[M+H-H2O]+ 256.019900 150.7
[M+HCOO]- 318.020841 169.8
[M+CH3COO]- 332.036491 195.5
[M+Na-2H]- 293.997306 157.7
[M]+ 273.02209142 161.8
[M]- 273.02318858 161.8
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.