CID 217869

Brn 0812015

Structural Information

Molecular Formula
C12H14ClNO4S
SMILES
C1=CC=C2C(=C1)C(=C(S2(=O)=O)Cl)N(CCO)CCO
InChI
InChI=1S/C12H14ClNO4S/c13-12-11(14(5-7-15)6-8-16)9-3-1-2-4-10(9)19(12,17)18/h1-4,15-16H,5-8H2
InChIKey
KWMFCRLUUKAPBK-UHFFFAOYSA-N
Compound name
2-[(2-chloro-1,1-dioxo-1-benzothiophen-3-yl)-(2-hydroxyethyl)amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.0332 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.04048 161.2
[M+Na]+ 326.02242 171.4
[M-H]- 302.02592 165.3
[M+NH4]+ 321.06702 181.9
[M+K]+ 341.99636 166.5
[M+H-H2O]+ 286.03046 157.9
[M+HCOO]- 348.03140 175.3
[M+CH3COO]- 362.04705 198.2
[M+Na-2H]- 324.00787 164.4
[M]+ 303.03265 168.9
[M]- 303.03375 168.9
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.