CID 446106

R-95845

Structural Information

Molecular Formula
C17H16Br2N2O2
SMILES
CC1=CC(=C(C=C1)C(=O)C)N[C@@H](C2=C(C=CC=C2Br)Br)C(=O)N
InChI
InChI=1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1
InChIKey
FELUFXCUIYHAPB-INIZCTEOSA-N
Compound name
(2S)-2-(2-acetyl-5-methylanilino)-2-(2,6-dibromophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

437.95786 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.96514 178.2
[M+Na]+ 460.94708 185.5
[M-H]- 436.95058 186.1
[M+NH4]+ 455.99168 191.3
[M+K]+ 476.92102 169.1
[M+H-H2O]+ 420.95512 182.6
[M+HCOO]- 482.95606 192.1
[M+CH3COO]- 496.97171 229.2
[M+Na-2H]- 458.93253 178.6
[M]+ 437.95731 210.3
[M]- 437.95841 210.3
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