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]+ 329.07213 170.3
[M+Na]+ 351.05407 180.5
[M-H]- 327.05757 174.2
[M+NH4]+ 346.09867 187.5
[M+K]+ 367.02801 174.4
[M+H-H2O]+ 311.06211 164.3
[M+HCOO]- 373.06305 178.3
[M+CH3COO]- 387.07870 181.1
[M+Na-2H]- 349.03952 171.0
[M]+ 328.06430 173.2
[M]- 328.06540 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.