CID 2842419

1-[(4-chloro-3-nitrophenyl)sulfonyl]-4-methylpiperazine

Structural Information

Molecular Formula
C11H14ClN3O4S
SMILES
CN1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C11H14ClN3O4S/c1-13-4-6-14(7-5-13)20(18,19)9-2-3-10(12)11(8-9)15(16)17/h2-3,8H,4-7H2,1H3
InChIKey
QVLBUTWRIIGYFT-UHFFFAOYSA-N
Compound name
1-(4-chloro-3-nitrophenyl)sulfonyl-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

58
Patents

319.03937 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.04665 166.2
[M+Na]+ 342.02859 172.7
[M-H]- 318.03209 170.1
[M+NH4]+ 337.07319 178.0
[M+K]+ 358.00253 164.2
[M+H-H2O]+ 302.03663 163.6
[M+HCOO]- 364.03757 175.1
[M+CH3COO]- 378.05322 194.4
[M+Na-2H]- 340.01404 170.8
[M]+ 319.03882 165.2
[M]- 319.03992 165.2
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