CID 770702

428830-45-9

Structural Information

Molecular Formula
C14H21N3O4S
SMILES
CCCS(=O)(=O)N1CCN(CC1)CC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H21N3O4S/c1-2-11-22(20,21)16-9-7-15(8-10-16)12-13-3-5-14(6-4-13)17(18)19/h3-6H,2,7-12H2,1H3
InChIKey
UWWULTFASUQHHK-UHFFFAOYSA-N
Compound name
1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

327.12527 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13255 173.5
[M+Na]+ 350.11449 177.7
[M-H]- 326.11799 176.8
[M+NH4]+ 345.15909 184.0
[M+K]+ 366.08843 169.6
[M+H-H2O]+ 310.12253 169.3
[M+HCOO]- 372.12347 186.1
[M+CH3COO]- 386.13912 198.6
[M+Na-2H]- 348.09994 177.9
[M]+ 327.12472 171.2
[M]- 327.12582 171.2
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

patents stripe