PubChemLite - Belvarafenib (C23H16ClFN6OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C=C1)C(=NC=C2)NC3=C(C(=CC=C3)Cl)F)NC(=O)C4=CSC5=C4N=CN=C5N

InChI

InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)

InChIKey

KVCQTKNUUQOELD-UHFFFAOYSA-N

Compound name

4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-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]+	479.08516	207.4
[M+Na]+	501.06710	219.5
[M-H]-	477.07060	214.9
[M+NH4]+	496.11170	215.9
[M+K]+	517.04104	209.8
[M+H-H2O]+	461.07514	197.2
[M+HCOO]-	523.07608	219.0
[M+CH3COO]-	537.09173	216.0
[M+Na-2H]-	499.05255	210.3
[M]+	478.07733	212.7
[M]-	478.07843	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.08516

207.4

[M+Na]+

501.06710

219.5

[M-H]-

477.07060

214.9

[M+NH4]+

496.11170

215.9

[M+K]+

517.04104

209.8

[M+H-H2O]+

461.07514

197.2

[M+HCOO]-

523.07608

219.0

[M+CH3COO]-

537.09173

216.0

[M+Na-2H]-

499.05255

210.3

[M]+

478.07733

212.7

[M]-

478.07843

212.7

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

Belvarafenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe