CID 54595000

2-bromo-1-[3-(morpholine-4-sulfonyl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C12H14BrNO4S
SMILES
C1COCCN1S(=O)(=O)C2=CC=CC(=C2)C(=O)CBr
InChI
InChI=1S/C12H14BrNO4S/c13-9-12(15)10-2-1-3-11(8-10)19(16,17)14-4-6-18-7-5-14/h1-3,8H,4-7,9H2
InChIKey
HWZYLIMYJPRIEK-UHFFFAOYSA-N
Compound name
2-bromo-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.9827 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.98998 159.4
[M+Na]+ 369.97192 168.7
[M-H]- 345.97542 167.4
[M+NH4]+ 365.01652 174.1
[M+K]+ 385.94586 158.7
[M+H-H2O]+ 329.97996 158.9
[M+HCOO]- 391.98090 170.3
[M+CH3COO]- 405.99655 201.0
[M+Na-2H]- 367.95737 164.7
[M]+ 346.98215 178.6
[M]- 346.98325 178.6
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.