PubChemLite - 618074-82-1 (C23H16BrF3N2O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)C4=CC(=C(C=C4)OC)Br)N

InChI

InChI=1S/C23H16BrF3N2O2S/c1-11-3-5-12(6-4-11)16-10-14(23(25,26)27)18-19(28)21(32-22(18)29-16)20(30)13-7-8-17(31-2)15(24)9-13/h3-10H,28H2,1-2H3

InChIKey

VSXACLVPGGHDKS-UHFFFAOYSA-N

Compound name

[3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-bromo-4-methoxyphenyl)methanone

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]+	521.01408	211.9
[M+Na]+	542.99602	225.8
[M-H]-	518.99952	220.8
[M+NH4]+	538.04062	224.2
[M+K]+	558.96996	211.3
[M+H-H2O]+	503.00406	207.7
[M+HCOO]-	565.00500	223.2
[M+CH3COO]-	579.02065	222.5
[M+Na-2H]-	540.98147	210.7
[M]+	520.00625	232.6
[M]-	520.00735	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.01408

211.9

[M+Na]+

542.99602

225.8

[M-H]-

518.99952

220.8

[M+NH4]+

538.04062

224.2

[M+K]+

558.96996

211.3

[M+H-H2O]+

503.00406

207.7

[M+HCOO]-

565.00500

223.2

[M+CH3COO]-

579.02065

222.5

[M+Na-2H]-

540.98147

210.7

[M]+

520.00625

232.6

[M]-

520.00735

232.6

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

618074-82-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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