PubChemLite - 150391-68-7 (C25H18BrClN6O)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC=CC=C2N1)/C(=N/N3C(=NC4=C(C3=O)C=C(C=C4)Br)C)/N=NC5=CC=CC=C5Cl

InChI

InChI=1S/C25H18BrClN6O/c1-14-23(17-7-3-5-9-20(17)28-14)24(31-30-22-10-6-4-8-19(22)27)32-33-15(2)29-21-12-11-16(26)13-18(21)25(33)34/h3-13,28H,1-2H3/b31-30?,32-24-

InChIKey

IIWLNGOLZXTXOC-LEQORUCFSA-N

Compound name

N'-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-N-(2-chlorophenyl)imino-2-methyl-1H-indole-3-carboximidamide

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]+	533.04868	217.8
[M+Na]+	555.03062	231.2
[M-H]-	531.03412	230.8
[M+NH4]+	550.07522	228.5
[M+K]+	571.00456	216.2
[M+H-H2O]+	515.03866	212.0
[M+HCOO]-	577.03960	235.2
[M+CH3COO]-	591.05525	228.6
[M+Na-2H]-	553.01607	222.8
[M]+	532.04085	241.8
[M]-	532.04195	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.04868

217.8

[M+Na]+

555.03062

231.2

[M-H]-

531.03412

230.8

[M+NH4]+

550.07522

228.5

[M+K]+

571.00456

216.2

[M+H-H2O]+

515.03866

212.0

[M+HCOO]-

577.03960

235.2

[M+CH3COO]-

591.05525

228.6

[M+Na-2H]-

553.01607

222.8

[M]+

532.04085

241.8

[M]-

532.04195

241.8

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

150391-68-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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