CID 5068295

1-(4-chloro-2-nitrophenyl)sulfonyl-4-benzylpiperazine

Structural Information

Molecular Formula
C17H18ClN3O4S
SMILES
C1CN(CCN1CC2=CC=CC=C2)S(=O)(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H18ClN3O4S/c18-15-6-7-17(16(12-15)21(22)23)26(24,25)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKey
ZNLVYSJQUMALEO-UHFFFAOYSA-N
Compound name
1-benzyl-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

100
Patents

395.07065 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.07793 187.7
[M+Na]+ 418.05987 192.5
[M-H]- 394.06337 194.0
[M+NH4]+ 413.10447 195.7
[M+K]+ 434.03381 182.4
[M+H-H2O]+ 378.06791 182.8
[M+HCOO]- 440.06885 195.9
[M+CH3COO]- 454.08450 208.4
[M+Na-2H]- 416.04532 192.0
[M]+ 395.07010 186.2
[M]- 395.07120 186.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe