PubChemLite - Schembl1477764 (C22H18F2N4O3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@@H]([C@@H]2NC(=O)NC3=NC=C(C=C3)OC4=CC=C(C=C4)N)C5=C(C=CC(=C5O1)F)F

InChI

InChI=1S/C22H18F2N4O3/c23-15-6-7-16(24)21-19(15)18-14(10-30-21)20(18)28-22(29)27-17-8-5-13(9-26-17)31-12-3-1-11(25)2-4-12/h1-9,14,18,20H,10,25H2,(H2,26,27,28,29)/t14-,18-,20-/m1/s1

InChIKey

PFADTYFSNRIQSI-LXGCGDOSSA-N

Compound name

1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-aminophenoxy)pyridin-2-yl]urea

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]+	425.14198	192.6
[M+Na]+	447.12392	201.9
[M-H]-	423.12742	200.6
[M+NH4]+	442.16852	196.3
[M+K]+	463.09786	195.8
[M+H-H2O]+	407.13196	181.0
[M+HCOO]-	469.13290	210.2
[M+CH3COO]-	483.14855	200.8
[M+Na-2H]-	445.10937	196.9
[M]+	424.13415	193.2
[M]-	424.13525	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.14198

192.6

[M+Na]+

447.12392

201.9

[M-H]-

423.12742

200.6

[M+NH4]+

442.16852

196.3

[M+K]+

463.09786

195.8

[M+H-H2O]+

407.13196

181.0

[M+HCOO]-

469.13290

210.2

[M+CH3COO]-

483.14855

200.8

[M+Na-2H]-

445.10937

196.9

[M]+

424.13415

193.2

[M]-

424.13525

193.2

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

Schembl1477764

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe