143691-80-9 (C21H18F3N3O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	434.132216	195.8
[M+Na]+	456.114158	203.4
[M-H]-	432.117664	201.2
[M+NH4]+	451.158763	203.5
[M+K]+	472.088098	204.9
[M+H-H2O]+	416.122200	185.6
[M+HCOO]-	478.123141	206.2
[M+CH3COO]-	492.138791	229.8
[M+Na-2H]-	454.099606	196.9
[M]+	433.12439142	192.9
[M]-	433.12548858	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.132216

195.8

[M+Na]+

456.114158

203.4

[M-H]-

432.117664

201.2

[M+NH4]+

451.158763

203.5

[M+K]+

472.088098

204.9

[M+H-H2O]+

416.122200

185.6

[M+HCOO]-

478.123141

206.2

[M+CH3COO]-

492.138791

229.8

[M+Na-2H]-

454.099606

196.9

[M]+

433.12439142

192.9

[M]-

433.12548858

192.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

143691-80-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe