PubChemLite - Sch412348 (C22H21F2N9O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5)C6=C(C=C(C=C6)F)F

InChI

InChI=1S/C22H21F2N9O/c23-14-3-4-17(16(24)12-14)31-8-5-30(6-9-31)7-10-32-20-15(13-26-32)21-27-19(18-2-1-11-34-18)29-33(21)22(25)28-20/h1-4,11-13H,5-10H2,(H2,25,28)

InChIKey

JZAMQDDHRXHDFR-UHFFFAOYSA-N

Compound name

10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-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]+	466.19100	205.4
[M+Na]+	488.17294	217.2
[M-H]-	464.17644	210.7
[M+NH4]+	483.21754	208.5
[M+K]+	504.14688	208.6
[M+H-H2O]+	448.18098	191.6
[M+HCOO]-	510.18192	216.5
[M+CH3COO]-	524.19757	212.4
[M+Na-2H]-	486.15839	200.9
[M]+	465.18317	206.5
[M]-	465.18427	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.19100

205.4

[M+Na]+

488.17294

217.2

[M-H]-

464.17644

210.7

[M+NH4]+

483.21754

208.5

[M+K]+

504.14688

208.6

[M+H-H2O]+

448.18098

191.6

[M+HCOO]-

510.18192

216.5

[M+CH3COO]-

524.19757

212.4

[M+Na-2H]-

486.15839

200.9

[M]+

465.18317

206.5

[M]-

465.18427

206.5

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

Sch412348

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe