PubChemLite - 943319-87-7 (C28H25F3N6O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCNCC3)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5

InChI

InChI=1S/C28H25F3N6O/c1-19-4-5-21(15-20(19)7-9-24-17-33-26-3-2-10-34-37(24)26)27(38)35-23-8-6-22(25(16-23)28(29,30)31)18-36-13-11-32-12-14-36/h2-6,8,10,15-17,32H,11-14,18H2,1H3,(H,35,38)

InChIKey

KWRBKHJXXYLTAA-UHFFFAOYSA-N

Compound name

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

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]+	519.21148	222.3
[M+Na]+	541.19342	229.5
[M-H]-	517.19692	219.0
[M+NH4]+	536.23802	220.9
[M+K]+	557.16736	216.1
[M+H-H2O]+	501.20146	199.8
[M+HCOO]-	563.20240	223.6
[M+CH3COO]-	577.21805	223.3
[M+Na-2H]-	539.17887	218.6
[M]+	518.20365	209.1
[M]-	518.20475	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.21148

222.3

[M+Na]+

541.19342

229.5

[M-H]-

517.19692

219.0

[M+NH4]+

536.23802

220.9

[M+K]+

557.16736

216.1

[M+H-H2O]+

501.20146

199.8

[M+HCOO]-

563.20240

223.6

[M+CH3COO]-

577.21805

223.3

[M+Na-2H]-

539.17887

218.6

[M]+

518.20365

209.1

[M]-

518.20475

209.1

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

943319-87-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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