CID 38340

Brn 0544440

Structural Information

Molecular Formula
C13H15ClN2O2S
SMILES
CN1CCN(CC1)C2=C(S(=O)(=O)C3=CC=CC=C32)Cl
InChI
InChI=1S/C13H15ClN2O2S/c1-15-6-8-16(9-7-15)12-10-4-2-3-5-11(10)19(17,18)13(12)14/h2-5H,6-9H2,1H3
InChIKey
UKZFIYBEBOERJH-UHFFFAOYSA-N
Compound name
2-chloro-3-(4-methylpiperazin-1-yl)-1-benzothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.0543 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.06158 163.2
[M+Na]+ 321.04352 174.6
[M-H]- 297.04702 168.7
[M+NH4]+ 316.08812 182.5
[M+K]+ 337.01746 168.9
[M+H-H2O]+ 281.05156 157.0
[M+HCOO]- 343.05250 172.8
[M+CH3COO]- 357.06815 175.3
[M+Na-2H]- 319.02897 164.4
[M]+ 298.05375 166.1
[M]- 298.05485 166.1
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.