PubChemLite - 864731-37-3 (C20H15Cl2F3N2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)O

InChI

InChI=1S/C20H15Cl2F3N2O4/c1-10-4-11(2-3-15(10)18(30)26-9-17(28)29)16-8-19(31-27-16,20(23,24)25)12-5-13(21)7-14(22)6-12/h2-7H,8-9H2,1H3,(H,26,30)(H,28,29)

InChIKey

FLSLJCITJHGBRN-UHFFFAOYSA-N

Compound name

2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid

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]+	475.04338	200.4
[M+Na]+	497.02532	210.1
[M-H]-	473.02882	204.8
[M+NH4]+	492.06992	210.1
[M+K]+	512.99926	204.1
[M+H-H2O]+	457.03336	191.4
[M+HCOO]-	519.03430	205.8
[M+CH3COO]-	533.04995	230.0
[M+Na-2H]-	495.01077	199.2
[M]+	474.03555	202.7
[M]-	474.03665	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.04338

200.4

[M+Na]+

497.02532

210.1

[M-H]-

473.02882

204.8

[M+NH4]+

492.06992

210.1

[M+K]+

512.99926

204.1

[M+H-H2O]+

457.03336

191.4

[M+HCOO]-

519.03430

205.8

[M+CH3COO]-

533.04995

230.0

[M+Na-2H]-

495.01077

199.2

[M]+

474.03555

202.7

[M]-

474.03665

202.7

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

864731-37-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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