PubChemLite - Ads-j5 (C30H22ClFN4O4)

Structural Information

Molecular Formula

SMILES

CC(C1=NC2=C(C=C(C=C2)Cl)C(=O)N1CC3=CC=CC=C3)N(C4=CC=C(C=C4)F)C(=O)C5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C30H22ClFN4O4/c1-19(35(24-14-10-23(32)11-15-24)29(37)21-7-12-25(13-8-21)36(39)40)28-33-27-16-9-22(31)17-26(27)30(38)34(28)18-20-5-3-2-4-6-20/h2-17,19H,18H2,1H3

InChIKey

XCSCCUJWPBYVRO-UHFFFAOYSA-N

Compound name

N-[1-(3-benzyl-6-chloro-4-oxoquinazolin-2-yl)ethyl]-N-(4-fluorophenyl)-4-nitrobenzamide

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]+	557.13863	231.5
[M+Na]+	579.12057	235.5
[M-H]-	555.12407	241.1
[M+NH4]+	574.16517	232.4
[M+K]+	595.09451	224.9
[M+H-H2O]+	539.12861	220.5
[M+HCOO]-	601.12955	244.0
[M+CH3COO]-	615.14520	250.2
[M+Na-2H]-	577.10602	233.4
[M]+	556.13080	232.8
[M]-	556.13190	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.13863

231.5

[M+Na]+

579.12057

235.5

[M-H]-

555.12407

241.1

[M+NH4]+

574.16517

232.4

[M+K]+

595.09451

224.9

[M+H-H2O]+

539.12861

220.5

[M+HCOO]-

601.12955

244.0

[M+CH3COO]-

615.14520

250.2

[M+Na-2H]-

577.10602

233.4

[M]+

556.13080

232.8

[M]-

556.13190

232.8

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

Ads-j5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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