CID 25323226

1050909-55-1

Structural Information

Molecular Formula
C12H14ClN3O5S
SMILES
C1CN(CCN1C(=O)CCl)S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H14ClN3O5S/c13-9-12(17)14-4-6-15(7-5-14)22(20,21)11-3-1-2-10(8-11)16(18)19/h1-3,8H,4-7,9H2
InChIKey
GLHQXTDSKLYAQX-UHFFFAOYSA-N
Compound name
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.03427 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.04155 171.6
[M+Na]+ 370.02349 176.5
[M-H]- 346.02699 175.1
[M+NH4]+ 365.06809 181.8
[M+K]+ 385.99743 168.4
[M+H-H2O]+ 330.03153 168.7
[M+HCOO]- 392.03247 179.7
[M+CH3COO]- 406.04812 197.5
[M+Na-2H]- 368.00894 175.9
[M]+ 347.03372 170.6
[M]- 347.03482 170.6
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.