CID 3024953

1-((5-chloro-2-methoxy-4-nitrophenyl)sulfonyl)-4-methylpiperazine

Structural Information

Molecular Formula
C12H16ClN3O5S
SMILES
CN1CCN(CC1)S(=O)(=O)C2=C(C=C(C(=C2)Cl)[N+](=O)[O-])OC
InChI
InChI=1S/C12H16ClN3O5S/c1-14-3-5-15(6-4-14)22(19,20)12-7-9(13)10(16(17)18)8-11(12)21-2/h7-8H,3-6H2,1-2H3
InChIKey
RQXWUQNGOXPJTP-UHFFFAOYSA-N
Compound name
1-(5-chloro-2-methoxy-4-nitrophenyl)sulfonyl-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.04993 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.05721 173.3
[M+Na]+ 372.03915 179.8
[M-H]- 348.04265 177.4
[M+NH4]+ 367.08375 184.0
[M+K]+ 388.01309 171.7
[M+H-H2O]+ 332.04719 170.6
[M+HCOO]- 394.04813 182.0
[M+CH3COO]- 408.06378 200.8
[M+Na-2H]- 370.02460 177.2
[M]+ 349.04938 174.3
[M]- 349.05048 174.3
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

No patent data available for this compound.