PubChemLite - Nsc671970 (C19H19F9N2O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C(=O)OCC)C(C(F)(F)F)(C(F)(F)F)NC(=O)NC1=C(C=CC(=C1)C(F)(F)F)OC

InChI

InChI=1S/C19H19F9N2O6/c1-4-35-13(31)12(14(32)36-5-2)16(18(23,24)25,19(26,27)28)30-15(33)29-10-8-9(17(20,21)22)6-7-11(10)34-3/h6-8,12H,4-5H2,1-3H3,(H2,29,30,33)

InChIKey

PAGRKQQWQGUZBZ-UHFFFAOYSA-N

Compound name

diethyl 2-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]propan-2-yl]propanedioate

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]+	543.11718	188.3
[M+Na]+	565.09912	200.0
[M-H]-	541.10262	200.2
[M+NH4]+	560.14372	200.9
[M+K]+	581.07306	198.5
[M+H-H2O]+	525.10716	196.6
[M+HCOO]-	587.10810	201.4
[M+CH3COO]-	601.12375	247.7
[M+Na-2H]-	563.08457	208.9
[M]+	542.10935	182.7
[M]-	542.11045	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.11718

188.3

[M+Na]+

565.09912

200.0

[M-H]-

541.10262

200.2

[M+NH4]+

560.14372

200.9

[M+K]+

581.07306

198.5

[M+H-H2O]+

525.10716

196.6

[M+HCOO]-

587.10810

201.4

[M+CH3COO]-

601.12375

247.7

[M+Na-2H]-

563.08457

208.9

[M]+

542.10935

182.7

[M]-

542.11045

182.7

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

Nsc671970

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe