697299-82-4 (C26H20ClFN4O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=CC=C(O5)CN)Cl

InChI

InChI=1S/C26H20ClFN4O2/c27-22-12-19(5-8-25(22)33-14-16-2-1-3-18(28)10-16)32-26-21-11-17(4-7-23(21)30-15-31-26)24-9-6-20(13-29)34-24/h1-12,15H,13-14,29H2,(H,30,31,32)

InChIKey

NQHFMDSFFGTFSK-UHFFFAOYSA-N

Compound name

6-[5-(aminomethyl)furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

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]+	475.13318	214.5
[M+Na]+	497.11512	224.8
[M-H]-	473.11862	225.1
[M+NH4]+	492.15972	220.8
[M+K]+	513.08906	216.5
[M+H-H2O]+	457.12316	201.4
[M+HCOO]-	519.12410	231.1
[M+CH3COO]-	533.13975	223.1
[M+Na-2H]-	495.10057	216.8
[M]+	474.12535	219.3
[M]-	474.12645	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.13318

214.5

[M+Na]+

497.11512

224.8

[M-H]-

473.11862

225.1

[M+NH4]+

492.15972

220.8

[M+K]+

513.08906

216.5

[M+H-H2O]+

457.12316

201.4

[M+HCOO]-

519.12410

231.1

[M+CH3COO]-

533.13975

223.1

[M+Na-2H]-

495.10057

216.8

[M]+

474.12535

219.3

[M]-

474.12645

219.3

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

697299-82-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe