CID 3046652

1-piperazineethanol, 4-(2-chloro-3-benzo(b)thienyl)-, s,s-dioxide

Structural Information

Molecular Formula
C14H17ClN2O3S
SMILES
C1CN(CCN1CCO)C2=C(S(=O)(=O)C3=CC=CC=C32)Cl
InChI
InChI=1S/C14H17ClN2O3S/c15-14-13(17-7-5-16(6-8-17)9-10-18)11-3-1-2-4-12(11)21(14,19)20/h1-4,18H,5-10H2
InChIKey
CKUGMKUDQZJLPD-UHFFFAOYSA-N
Compound name
2-[4-(2-chloro-1,1-dioxo-1-benzothiophen-3-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.06485 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.072126 170.3
[M+Na]+ 351.054068 180.5
[M-H]- 327.057574 174.2
[M+NH4]+ 346.098673 187.5
[M+K]+ 367.028008 174.4
[M+H-H2O]+ 311.062110 164.3
[M+HCOO]- 373.063051 178.3
[M+CH3COO]- 387.078701 181.1
[M+Na-2H]- 349.039516 171.0
[M]+ 328.06430142 173.2
[M]- 328.06539858 173.2
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.