PubChemLite - 477331-65-0 (C23H14Cl2F3N3O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC(=O)NC3=C(C=CC(=C3)C(F)(F)F)Cl)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C23H14Cl2F3N3O2S/c24-14-6-8-15(9-7-14)31-21(33)16-3-1-2-4-18(16)30-22(31)34-12-20(32)29-19-11-13(23(26,27)28)5-10-17(19)25/h1-11H,12H2,(H,29,32)

InChIKey

AXMDFGYENHBGJJ-UHFFFAOYSA-N

Compound name

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

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]+	524.02088	212.7
[M+Na]+	546.00282	223.9
[M-H]-	522.00632	216.7
[M+NH4]+	541.04742	218.9
[M+K]+	561.97676	214.0
[M+H-H2O]+	506.01086	200.7
[M+HCOO]-	568.01180	214.0
[M+CH3COO]-	582.02745	219.7
[M+Na-2H]-	543.98827	213.4
[M]+	523.01305	217.2
[M]-	523.01415	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.02088

212.7

[M+Na]+

546.00282

223.9

[M-H]-

522.00632

216.7

[M+NH4]+

541.04742

218.9

[M+K]+

561.97676

214.0

[M+H-H2O]+

506.01086

200.7

[M+HCOO]-

568.01180

214.0

[M+CH3COO]-

582.02745

219.7

[M+Na-2H]-

543.98827

213.4

[M]+

523.01305

217.2

[M]-

523.01415

217.2

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

477331-65-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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