CID 3046526

Brn 0575264

Structural Information

Molecular Formula
C18H16Cl2N2O2S
SMILES
C1CN(CCN1C2=CC(=CC=C2)Cl)C3=C(S(=O)(=O)C4=CC=CC=C43)Cl
InChI
InChI=1S/C18H16Cl2N2O2S/c19-13-4-3-5-14(12-13)21-8-10-22(11-9-21)17-15-6-1-2-7-16(15)25(23,24)18(17)20/h1-7,12H,8-11H2
InChIKey
VVFIQRXWDJTBPI-UHFFFAOYSA-N
Compound name
2-chloro-3-[4-(3-chlorophenyl)piperazin-1-yl]-1-benzothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.03094 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.03822 186.9
[M+Na]+ 417.02016 198.5
[M-H]- 393.02366 194.8
[M+NH4]+ 412.06476 202.3
[M+K]+ 432.99410 190.7
[M+H-H2O]+ 377.02820 179.2
[M+HCOO]- 439.02914 191.2
[M+CH3COO]- 453.04479 197.1
[M+Na-2H]- 415.00561 186.3
[M]+ 394.03039 190.6
[M]- 394.03149 190.6
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.