PubChemLite - Mifanertinib (C21H19ClF3N5O2)

Structural Information

Molecular Formula

SMILES

CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC(F)F

InChI

InChI=1S/C21H19ClF3N5O2/c1-30(2)7-3-4-19(31)29-17-9-13-16(10-18(17)32-21(24)25)26-11-27-20(13)28-12-5-6-15(23)14(22)8-12/h3-6,8-11,21H,7H2,1-2H3,(H,29,31)(H,26,27,28)/b4-3+

InChIKey

QPACRWFSFWQNOZ-ONEGZZNKSA-N

Compound name

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

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]+	466.12523	206.5
[M+Na]+	488.10717	214.1
[M-H]-	464.11067	208.7
[M+NH4]+	483.15177	213.7
[M+K]+	504.08111	207.5
[M+H-H2O]+	448.11521	193.4
[M+HCOO]-	510.11615	220.1
[M+CH3COO]-	524.13180	244.6
[M+Na-2H]-	486.09262	207.1
[M]+	465.11740	208.4
[M]-	465.11850	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.12523

206.5

[M+Na]+

488.10717

214.1

[M-H]-

464.11067

208.7

[M+NH4]+

483.15177

213.7

[M+K]+

504.08111

207.5

[M+H-H2O]+

448.11521

193.4

[M+HCOO]-

510.11615

220.1

[M+CH3COO]-

524.13180

244.6

[M+Na-2H]-

486.09262

207.1

[M]+

465.11740

208.4

[M]-

465.11850

208.4

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

Mifanertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe