PubChemLite - 1303420-67-8 (C21H19F2N5O)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(NC=C2CC3=C(N=C(C=C3)NCC4=C(N=CC(=C4)F)OC)F)N=C1

InChI

InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26)

InChIKey

NSMOZFXKTHCPTQ-UHFFFAOYSA-N

Compound name

6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

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]+	396.16304	193.9
[M+Na]+	418.14498	208.4
[M+NH4]+	413.18958	198.8
[M+K]+	434.11892	202.1
[M-H]-	394.14848	196.0
[M+Na-2H]-	416.13043	201.3
[M]+	395.15521	196.4
[M]-	395.15631	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.16304

193.9

[M+Na]+

418.14498

208.4

[M+NH4]+

413.18958

198.8

[M+K]+

434.11892

202.1

[M-H]-

394.14848

196.0

[M+Na-2H]-

416.13043

201.3

[M]+

395.15521

196.4

[M]-

395.15631

196.4

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

1303420-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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