PubChemLite - V5n6vd2h8s (C22H22F3N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OC)N2CCC3=C2C4=C(C(=CC=C4)OC(F)(F)F)N=C3NCCO

InChI

InChI=1S/C22H22F3N3O3/c1-13-12-14(30-2)6-7-17(13)28-10-8-16-20(28)15-4-3-5-18(31-22(23,24)25)19(15)27-21(16)26-9-11-29/h3-7,12,29H,8-11H2,1-2H3,(H,26,27)

InChIKey

ZFDXQUVDLKGYIL-UHFFFAOYSA-N

Compound name

2-[[1-(4-methoxy-2-methylphenyl)-6-(trifluoromethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]ethanol

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]+	434.16860	203.4
[M+Na]+	456.15054	212.1
[M-H]-	432.15404	204.6
[M+NH4]+	451.19514	213.6
[M+K]+	472.12448	205.5
[M+H-H2O]+	416.15858	191.6
[M+HCOO]-	478.15952	216.1
[M+CH3COO]-	492.17517	230.5
[M+Na-2H]-	454.13599	204.7
[M]+	433.16077	203.5
[M]-	433.16187	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.16860

203.4

[M+Na]+

456.15054

212.1

[M-H]-

432.15404

204.6

[M+NH4]+

451.19514

213.6

[M+K]+

472.12448

205.5

[M+H-H2O]+

416.15858

191.6

[M+HCOO]-

478.15952

216.1

[M+CH3COO]-

492.17517

230.5

[M+Na-2H]-

454.13599

204.7

[M]+

433.16077

203.5

[M]-

433.16187

203.5

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

V5n6vd2h8s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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