PubChemLite - (4p)-4-{6-[(azetidin-1-yl)methyl]-5-(2-chloro-6-fluoroanilino)-1h-indazol-1-yl}-n-methylthiophene-2-carboxamide (C23H21ClFN5OS)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC(=CS1)N2C3=CC(=C(C=C3C=N2)NC4=C(C=CC=C4Cl)F)CN5CCC5

InChI

InChI=1S/C23H21ClFN5OS/c1-26-23(31)21-10-16(13-32-21)30-20-9-15(12-29-6-3-7-29)19(8-14(20)11-27-30)28-22-17(24)4-2-5-18(22)25/h2,4-5,8-11,13,28H,3,6-7,12H2,1H3,(H,26,31)

InChIKey

AJPANELCEAKRHE-UHFFFAOYSA-N

Compound name

4-[6-(azetidin-1-ylmethyl)-5-(2-chloro-6-fluoroanilino)indazol-1-yl]-N-methylthiophene-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]+	470.12120	204.2
[M+Na]+	492.10314	212.2
[M-H]-	468.10664	213.3
[M+NH4]+	487.14774	207.8
[M+K]+	508.07708	207.2
[M+H-H2O]+	452.11118	188.1
[M+HCOO]-	514.11212	214.7
[M+CH3COO]-	528.12777	212.2
[M+Na-2H]-	490.08859	200.4
[M]+	469.11337	217.5
[M]-	469.11447	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.12120

204.2

[M+Na]+

492.10314

212.2

[M-H]-

468.10664

213.3

[M+NH4]+

487.14774

207.8

[M+K]+

508.07708

207.2

[M+H-H2O]+

452.11118

188.1

[M+HCOO]-

514.11212

214.7

[M+CH3COO]-

528.12777

212.2

[M+Na-2H]-

490.08859

200.4

[M]+

469.11337

217.5

[M]-

469.11447

217.5

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

(4p)-4-{6-[(azetidin-1-yl)methyl]-5-(2-chloro-6-fluoroanilino)-1h-indazol-1-yl}-n-methylthiophene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe