PubChemLite - 2029049-77-0 (C21H21F3N2O2)

Structural Information

Molecular Formula

SMILES

C1C[C@H](C2=CC=CC=C2C1)NC(=O)CCNC(=O)C3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C21H21F3N2O2/c22-21(23,24)16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27)/t18-/m1/s1

InChIKey

PBJCCXHBDNQZSF-GOSISDBHSA-N

Compound name

N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyl)benzamide

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]+	391.16280	189.8
[M+Na]+	413.14474	193.4
[M-H]-	389.14824	191.9
[M+NH4]+	408.18934	200.8
[M+K]+	429.11868	187.9
[M+H-H2O]+	373.15278	178.4
[M+HCOO]-	435.15372	204.6
[M+CH3COO]-	449.16937	224.4
[M+Na-2H]-	411.13019	191.6
[M]+	390.15497	182.8
[M]-	390.15607	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.16280

189.8

[M+Na]+

413.14474

193.4

[M-H]-

389.14824

191.9

[M+NH4]+

408.18934

200.8

[M+K]+

429.11868

187.9

[M+H-H2O]+

373.15278

178.4

[M+HCOO]-

435.15372

204.6

[M+CH3COO]-

449.16937

224.4

[M+Na-2H]-

411.13019

191.6

[M]+

390.15497

182.8

[M]-

390.15607

182.8

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

2029049-77-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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