PubChemLite - Schembl2845126 (C25H23FN2O4)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)C4=NOC(=C4)C5CC5

InChI

InChI=1S/C25H23FN2O4/c1-13(2)30-21-11-18-22(10-17(21)19-12-20(32-28-19)14-4-5-14)31-24(23(18)25(29)27-3)15-6-8-16(26)9-7-15/h6-14H,4-5H2,1-3H3,(H,27,29)

InChIKey

WCTMGCZPZFGWOF-UHFFFAOYSA-N

Compound name

6-(5-cyclopropyl-1,2-oxazol-3-yl)-2-(4-fluorophenyl)-N-methyl-5-propan-2-yloxy-1-benzofuran-3-carboxamide

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]+	435.17146	196.3
[M+Na]+	457.15340	206.9
[M-H]-	433.15690	210.4
[M+NH4]+	452.19800	201.9
[M+K]+	473.12734	203.2
[M+H-H2O]+	417.16144	188.4
[M+HCOO]-	479.16238	216.6
[M+CH3COO]-	493.17803	207.0
[M+Na-2H]-	455.13885	194.8
[M]+	434.16363	205.5
[M]-	434.16473	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.17146

196.3

[M+Na]+

457.15340

206.9

[M-H]-

433.15690

210.4

[M+NH4]+

452.19800

201.9

[M+K]+

473.12734

203.2

[M+H-H2O]+

417.16144

188.4

[M+HCOO]-

479.16238

216.6

[M+CH3COO]-

493.17803

207.0

[M+Na-2H]-

455.13885

194.8

[M]+

434.16363

205.5

[M]-

434.16473

205.5

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

Schembl2845126

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe