PubChemLite - Schembl12749101 (C22H17F2N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H17F2N3O3/c23-15-7-8-16(24)21-19(15)18-14(11-29-21)20(18)27-22(28)26-17-9-6-13(10-25-17)30-12-4-2-1-3-5-12/h1-10,14,18,20H,11H2,(H2,25,26,27,28)/t14-,18-,20-/m1/s1

InChIKey

ZJMPDYWWXAADEA-LXGCGDOSSA-N

Compound name

1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxypyridin-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]+	410.13108	190.2
[M+Na]+	432.11302	199.4
[M-H]-	408.11652	198.4
[M+NH4]+	427.15762	194.8
[M+K]+	448.08696	193.7
[M+H-H2O]+	392.12106	178.2
[M+HCOO]-	454.12200	207.4
[M+CH3COO]-	468.13765	198.8
[M+Na-2H]-	430.09847	195.3
[M]+	409.12325	191.6
[M]-	409.12435	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.13108

190.2

[M+Na]+

432.11302

199.4

[M-H]-

408.11652

198.4

[M+NH4]+

427.15762

194.8

[M+K]+

448.08696

193.7

[M+H-H2O]+

392.12106

178.2

[M+HCOO]-

454.12200

207.4

[M+CH3COO]-

468.13765

198.8

[M+Na-2H]-

430.09847

195.3

[M]+

409.12325

191.6

[M]-

409.12435

191.6

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

Schembl12749101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe