PubChemLite - Dichlorquinazine (C28H32Cl2N6)

Structural Information

Molecular Formula

SMILES

CC(C)(NC1=C2C=CC(=CC2=NC=C1)Cl)N3CCN(CC3)C(C)(C)NC4=C5C=CC(=CC5=NC=C4)Cl

InChI

InChI=1S/C28H32Cl2N6/c1-27(2,33-23-9-11-31-25-17-19(29)5-7-21(23)25)35-13-15-36(16-14-35)28(3,4)34-24-10-12-32-26-18-20(30)6-8-22(24)26/h5-12,17-18H,13-16H2,1-4H3,(H,31,33)(H,32,34)

InChIKey

UBZRQVAGRBEYDI-UHFFFAOYSA-N

Compound name

7-chloro-N-[2-[4-[2-[(7-chloroquinolin-4-yl)amino]propan-2-yl]piperazin-1-yl]propan-2-yl]quinolin-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]+	523.21382	229.0
[M+Na]+	545.19576	235.2
[M-H]-	521.19926	232.8
[M+NH4]+	540.24036	231.7
[M+K]+	561.16970	225.6
[M+H-H2O]+	505.20380	215.1
[M+HCOO]-	567.20474	229.3
[M+CH3COO]-	581.22039	233.0
[M+Na-2H]-	543.18121	234.4
[M]+	522.20599	229.8
[M]-	522.20709	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.21382

229.0

[M+Na]+

545.19576

235.2

[M-H]-

521.19926

232.8

[M+NH4]+

540.24036

231.7

[M+K]+

561.16970

225.6

[M+H-H2O]+

505.20380

215.1

[M+HCOO]-

567.20474

229.3

[M+CH3COO]-

581.22039

233.0

[M+Na-2H]-

543.18121

234.4

[M]+

522.20599

229.8

[M]-

522.20709

229.8

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

Dichlorquinazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe