CID 29402114

1-(3-bromobenzenesulfonyl)-4-methylpiperazine

Structural Information

Molecular Formula
C11H15BrN2O2S
SMILES
CN1CCN(CC1)S(=O)(=O)C2=CC(=CC=C2)Br
InChI
InChI=1S/C11H15BrN2O2S/c1-13-5-7-14(8-6-13)17(15,16)11-4-2-3-10(12)9-11/h2-4,9H,5-8H2,1H3
InChIKey
XYSXYLKXIYXHPD-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)sulfonyl-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

318.00375 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.01103 153.2
[M+Na]+ 340.99297 164.3
[M-H]- 316.99647 159.8
[M+NH4]+ 336.03757 169.7
[M+K]+ 356.96691 152.4
[M+H-H2O]+ 301.00101 152.7
[M+HCOO]- 363.00195 164.4
[M+CH3COO]- 377.01760 197.8
[M+Na-2H]- 338.97842 158.4
[M]+ 318.00320 171.0
[M]- 318.00430 171.0
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