CID 2051980

2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]ethan-1-one

Structural Information

Molecular Formula
C14H17ClN2O5S
SMILES
C1CN(CCN1C(=O)CCl)S(=O)(=O)C2=CC3=C(C=C2)OCCO3
InChI
InChI=1S/C14H17ClN2O5S/c15-10-14(18)16-3-5-17(6-4-16)23(19,20)11-1-2-12-13(9-11)22-8-7-21-12/h1-2,9H,3-8,10H2
InChIKey
BADSZXHBCSWVAD-UHFFFAOYSA-N
Compound name
2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.05466 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.061936 175.7
[M+Na]+ 383.043878 181.8
[M-H]- 359.047384 180.9
[M+NH4]+ 378.088483 184.8
[M+K]+ 399.017818 180.2
[M+H-H2O]+ 343.051920 168.2
[M+HCOO]- 405.052861 178.1
[M+CH3COO]- 419.068511 206.1
[M+Na-2H]- 381.029326 179.4
[M]+ 360.05411142 177.6
[M]- 360.05520858 177.6
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.