PubChemLite - Schembl1477852 (C23H20F2N4O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC=C(C=C1)OC2=CN=C(C=C2)NC(=O)N[C@@H]3[C@H]4[C@@H]3C5=C(C=CC(=C5OC4)F)F

InChI

InChI=1S/C23H20F2N4O5S/c1-35(31,32)29-12-2-4-13(5-3-12)34-14-6-9-18(26-10-14)27-23(30)28-21-15-11-33-22-17(25)8-7-16(24)20(22)19(15)21/h2-10,15,19,21,29H,11H2,1H3,(H2,26,27,28,30)/t15-,19-,21-/m1/s1

InChIKey

GWYNIMFXFXQTPO-QFIXIFRTSA-N

Compound name

1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[4-(methanesulfonamido)phenoxy]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]+	503.11952	204.3
[M+Na]+	525.10146	212.5
[M-H]-	501.10496	211.9
[M+NH4]+	520.14606	205.3
[M+K]+	541.07540	207.0
[M+H-H2O]+	485.10950	193.7
[M+HCOO]-	547.11044	216.4
[M+CH3COO]-	561.12609	247.1
[M+Na-2H]-	523.08691	210.2
[M]+	502.11169	209.2
[M]-	502.11279	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.11952

204.3

[M+Na]+

525.10146

212.5

[M-H]-

501.10496

211.9

[M+NH4]+

520.14606

205.3

[M+K]+

541.07540

207.0

[M+H-H2O]+

485.10950

193.7

[M+HCOO]-

547.11044

216.4

[M+CH3COO]-

561.12609

247.1

[M+Na-2H]-

523.08691

210.2

[M]+

502.11169

209.2

[M]-

502.11279

209.2

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

Schembl1477852

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe