CID 818019

4-(2-bromoacetyl)-n,n-diethylbenzene-1-sulfonamide

Structural Information

Molecular Formula
C12H16BrNO3S
SMILES
CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)CBr
InChI
InChI=1S/C12H16BrNO3S/c1-3-14(4-2)18(16,17)11-7-5-10(6-8-11)12(15)9-13/h5-8H,3-4,9H2,1-2H3
InChIKey
XSACATWDWOSQKU-UHFFFAOYSA-N
Compound name
4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

333.00342 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.01070 158.0
[M+Na]+ 355.99264 168.2
[M-H]- 331.99614 165.4
[M+NH4]+ 351.03724 176.4
[M+K]+ 371.96658 156.9
[M+H-H2O]+ 316.00068 156.9
[M+HCOO]- 378.00162 174.1
[M+CH3COO]- 392.01727 207.1
[M+Na-2H]- 353.97809 162.1
[M]+ 333.00287 181.2
[M]- 333.00397 181.2
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