CID 3849842

1-(3-nitrobenzenesulfonyl)piperazine

Structural Information

Molecular Formula
C10H13N3O4S
SMILES
C1CN(CCN1)S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H13N3O4S/c14-13(15)9-2-1-3-10(8-9)18(16,17)12-6-4-11-5-7-12/h1-3,8,11H,4-7H2
InChIKey
WTPICTPGGQCHOU-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)sulfonylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

271.06268 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06996 155.2
[M+Na]+ 294.05190 159.8
[M-H]- 270.05540 157.4
[M+NH4]+ 289.09650 166.9
[M+K]+ 310.02584 151.7
[M+H-H2O]+ 254.05994 151.8
[M+HCOO]- 316.06088 167.7
[M+CH3COO]- 330.07653 182.7
[M+Na-2H]- 292.03735 161.7
[M]+ 271.06213 149.3
[M]- 271.06323 149.3
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

patents stripe