PubChemLite - 135339-05-8 (C17H9F15N2O2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N1C=CC=C2)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C17H9F15N2O2/c1-2-36-10(35)8-9(33-7-5-3-4-6-34(7)8)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h3-6H,2H2,1H3

InChIKey

AILIUGSCIINIHV-UHFFFAOYSA-N

Compound name

ethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate

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]+	559.04978	216.1
[M+Na]+	581.03172	226.7
[M-H]-	557.03522	203.0
[M+NH4]+	576.07632	220.5
[M+K]+	597.00566	221.3
[M+H-H2O]+	541.03976	199.6
[M+HCOO]-	603.04070	210.5
[M+CH3COO]-	617.05635	245.7
[M+Na-2H]-	579.01717	218.7
[M]+	558.04195	198.6
[M]-	558.04305	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.04978

216.1

[M+Na]+

581.03172

226.7

[M-H]-

557.03522

203.0

[M+NH4]+

576.07632

220.5

[M+K]+

597.00566

221.3

[M+H-H2O]+

541.03976

199.6

[M+HCOO]-

603.04070

210.5

[M+CH3COO]-

617.05635

245.7

[M+Na-2H]-

579.01717

218.7

[M]+

558.04195

198.6

[M]-

558.04305

198.6

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

135339-05-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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