CID 1721548

N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-bromophenoxy)acetamide

Structural Information

Molecular Formula
C22H17BrN2O2S
SMILES
CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)NC(=O)COC4=CC=C(C=C4)Br
InChI
InChI=1S/C22H17BrN2O2S/c1-14-6-7-15(22-25-18-4-2-3-5-20(18)28-22)12-19(14)24-21(26)13-27-17-10-8-16(23)9-11-17/h2-12H,13H2,1H3,(H,24,26)
InChIKey
IFRUQLPBVHWVNW-UHFFFAOYSA-N
Compound name
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-bromophenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.0194 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.02668 192.4
[M+Na]+ 475.00862 204.5
[M-H]- 451.01212 204.8
[M+NH4]+ 470.05322 207.1
[M+K]+ 490.98256 191.2
[M+H-H2O]+ 435.01666 190.5
[M+HCOO]- 497.01760 209.6
[M+CH3COO]- 511.03325 204.9
[M+Na-2H]- 472.99407 195.7
[M]+ 452.01885 216.0
[M]- 452.01995 216.0
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

No patent data available for this compound.