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]+ 274.02992 154.1
[M+Na]+ 296.01186 165.5
[M-H]- 272.01536 159.8
[M+NH4]+ 291.05646 176.9
[M+K]+ 311.98580 161.0
[M+H-H2O]+ 256.01990 150.7
[M+HCOO]- 318.02084 169.8
[M+CH3COO]- 332.03649 195.5
[M+Na-2H]- 293.99731 157.7
[M]+ 273.02209 161.8
[M]- 273.02319 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.