CID 3072687

143691-80-9

Structural Information

Molecular Formula
C21H18F3N3O4
SMILES
CC1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)NC(=O)C(F)(F)F)OCO3
InChI
InChI=1S/C21H18F3N3O4/c1-11-7-14-8-17-18(31-10-30-17)9-16(14)19(26-27(11)12(2)28)13-3-5-15(6-4-13)25-20(29)21(22,23)24/h3-6,8-9,11H,7,10H2,1-2H3,(H,25,29)
InChIKey
AKIXUHGYYKCAAZ-UHFFFAOYSA-N
Compound name
N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2,2,2-trifluoroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

433.12494 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.13222 199.2
[M+Na]+ 456.11416 205.8
[M+NH4]+ 451.15876 201.5
[M+K]+ 472.08810 204.9
[M-H]- 432.11766 198.6
[M+Na-2H]- 454.09961 199.0
[M]+ 433.12439 199.6
[M]- 433.12549 199.6
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

patents stripe