Ns00067498 (C20H19ClF3N3O4)

Structural Information

Molecular Formula

SMILES

COC(=O)C1C2C(C3=C1C=C(C=C3)Cl)NN(CO2)CNC4=CC=C(C=C4)OC(F)(F)F

InChI

InChI=1S/C20H19ClF3N3O4/c1-29-19(28)16-15-8-11(21)2-7-14(15)17-18(16)30-10-27(26-17)9-25-12-3-5-13(6-4-12)31-20(22,23)24/h2-8,16-18,25-26H,9-10H2,1H3

InChIKey

WQMHBZDJQYXCSW-UHFFFAOYSA-N

Compound name

methyl 7-chloro-2-[[4-(trifluoromethoxy)anilino]methyl]-3,4a,5,9b-tetrahydro-1H-indeno[1,2-e][1,3,4]oxadiazine-5-carboxylate

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]+	458.108896	203.0
[M+Na]+	480.090838	210.5
[M-H]-	456.094344	203.9
[M+NH4]+	475.135443	211.2
[M+K]+	496.064778	205.0
[M+H-H2O]+	440.098880	192.1
[M+HCOO]-	502.099821	207.6
[M+CH3COO]-	516.115471	229.7
[M+Na-2H]-	478.076286	203.4
[M]+	457.10107142	202.3
[M]-	457.10216858	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.108896

203.0

[M+Na]+

480.090838

210.5

[M-H]-

456.094344

203.9

[M+NH4]+

475.135443

211.2

[M+K]+

496.064778

205.0

[M+H-H2O]+

440.098880

192.1

[M+HCOO]-

502.099821

207.6

[M+CH3COO]-

516.115471

229.7

[M+Na-2H]-

478.076286

203.4

[M]+

457.10107142

202.3

[M]-

457.10216858

202.3

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

Ns00067498

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe