PubChemLite - Nsc672088 (C14H8F12N2O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)O)NC(C(F)(F)F)(C(F)(F)F)NC(=O)C(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C14H8F12N2O3/c15-10(16,17)7(11(18,19)20)8(29)28-12(13(21,22)23,14(24,25)26)27-6-3-1-5(2-4-6)9(30)31/h1-4,7,27H,(H,28,29)(H,30,31)

InChIKey

OKAMKKGFQCXYOT-UHFFFAOYSA-N

Compound name

4-[[1,1,1,3,3,3-hexafluoro-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]propan-2-yl]amino]benzoic acid

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]+	481.04161	190.1
[M+Na]+	503.02355	196.8
[M-H]-	479.02705	178.3
[M+NH4]+	498.06815	195.9
[M+K]+	518.99749	193.1
[M+H-H2O]+	463.03159	175.5
[M+HCOO]-	525.03253	191.2
[M+CH3COO]-	539.04818	233.9
[M+Na-2H]-	501.00900	190.6
[M]+	480.03378	170.6
[M]-	480.03488	170.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.04161

190.1

[M+Na]+

503.02355

196.8

[M-H]-

479.02705

178.3

[M+NH4]+

498.06815

195.9

[M+K]+

518.99749

193.1

[M+H-H2O]+

463.03159

175.5

[M+HCOO]-

525.03253

191.2

[M+CH3COO]-

539.04818

233.9

[M+Na-2H]-

501.00900

190.6

[M]+

480.03378

170.6

[M]-

480.03488

170.6

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

Nsc672088

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe