CID 3075239

172985-38-5

Structural Information

Molecular Formula
C22H18BrCl3N2O4
SMILES
CC1=C2COC(CC2=C3C(=C(OC3=N1)C(=O)C4=CC=C(C=C4)Br)NC(=O)C(Cl)(Cl)Cl)(C)C
InChI
InChI=1S/C22H18BrCl3N2O4/c1-10-14-9-31-21(2,3)8-13(14)15-16(28-20(30)22(24,25)26)18(32-19(15)27-10)17(29)11-4-6-12(23)7-5-11/h4-7H,8-9H2,1-3H3,(H,28,30)
InChIKey
AVHLNNFKXNVIJI-UHFFFAOYSA-N
Compound name
N-[4-(4-bromobenzoyl)-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]-2,2,2-trichloroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.95154 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.95882 217.1
[M+Na]+ 580.94076 222.7
[M+NH4]+ 575.98536 221.3
[M+K]+ 596.91470 220.8
[M-H]- 556.94426 220.2
[M+Na-2H]- 578.92621 218.1
[M]+ 557.95099 218.7
[M]- 557.95209 218.7
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.