CID 9115298

2-{[4-(2-chloroacetyl)piperazin-1-yl]sulfonyl}benzonitrile

Structural Information

Molecular Formula
C13H14ClN3O3S
SMILES
C1CN(CCN1C(=O)CCl)S(=O)(=O)C2=CC=CC=C2C#N
InChI
InChI=1S/C13H14ClN3O3S/c14-9-13(18)16-5-7-17(8-6-16)21(19,20)12-4-2-1-3-11(12)10-15/h1-4H,5-9H2
InChIKey
HKTJYSFJMYFISF-UHFFFAOYSA-N
Compound name
2-[4-(2-chloroacetyl)piperazin-1-yl]sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.04443 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.05171 175.4
[M+Na]+ 350.03365 184.6
[M-H]- 326.03715 178.3
[M+NH4]+ 345.07825 186.4
[M+K]+ 366.00759 179.2
[M+H-H2O]+ 310.04169 161.5
[M+HCOO]- 372.04263 179.7
[M+CH3COO]- 386.05828 210.8
[M+Na-2H]- 348.01910 175.8
[M]+ 327.04388 171.3
[M]- 327.04498 171.3
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.