PubChemLite - 428458-90-6 (C21H15F3N4O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)N)N

InChI

InChI=1S/C21H15F3N4O3S2/c22-21(23,24)14-10-15(11-4-2-1-3-5-11)28-20-16(14)17(25)18(32-20)19(29)27-12-6-8-13(9-7-12)33(26,30)31/h1-10H,25H2,(H,27,29)(H2,26,30,31)

InChIKey

QQRXGNBWNBZAKR-UHFFFAOYSA-N

Compound name

3-amino-6-phenyl-N-(4-sulfamoylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-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]+	493.06105	207.5
[M+Na]+	515.04299	217.0
[M-H]-	491.04649	212.4
[M+NH4]+	510.08759	215.5
[M+K]+	531.01693	208.6
[M+H-H2O]+	475.05103	197.4
[M+HCOO]-	537.05197	216.7
[M+CH3COO]-	551.06762	238.8
[M+Na-2H]-	513.02844	210.4
[M]+	492.05322	207.1
[M]-	492.05432	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.06105

207.5

[M+Na]+

515.04299

217.0

[M-H]-

491.04649

212.4

[M+NH4]+

510.08759

215.5

[M+K]+

531.01693

208.6

[M+H-H2O]+

475.05103

197.4

[M+HCOO]-

537.05197

216.7

[M+CH3COO]-

551.06762

238.8

[M+Na-2H]-

513.02844

210.4

[M]+

492.05322

207.1

[M]-

492.05432

207.1

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

428458-90-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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