PubChemLite - Schembl1479651 (C23H19F2N3O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=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/C23H19F2N3O5S/c1-34(30,31)14-5-2-12(3-6-14)33-13-4-9-18(26-10-13)27-23(29)28-21-15-11-32-22-17(25)8-7-16(24)20(22)19(15)21/h2-10,15,19,21H,11H2,1H3,(H2,26,27,28,29)/t15-,19-,21-/m1/s1

InChIKey

GVVSVZIFZHCRGC-QFIXIFRTSA-N

Compound name

1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-methylsulfonylphenoxy)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]+	488.10863	203.9
[M+Na]+	510.09057	212.9
[M-H]-	486.09407	211.7
[M+NH4]+	505.13517	205.8
[M+K]+	526.06451	207.5
[M+H-H2O]+	470.09861	193.2
[M+HCOO]-	532.09955	215.0
[M+CH3COO]-	546.11520	211.3
[M+Na-2H]-	508.07602	208.5
[M]+	487.10080	209.2
[M]-	487.10190	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.10863

203.9

[M+Na]+

510.09057

212.9

[M-H]-

486.09407

211.7

[M+NH4]+

505.13517

205.8

[M+K]+

526.06451

207.5

[M+H-H2O]+

470.09861

193.2

[M+HCOO]-

532.09955

215.0

[M+CH3COO]-

546.11520

211.3

[M+Na-2H]-

508.07602

208.5

[M]+

487.10080

209.2

[M]-

487.10190

209.2

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

Schembl1479651

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe