PubChemLite - 1-benzoyl-3,5-bis(perfluorohexyl)pyrazole (C22H6F26N2O)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)N2C(=CC(=N2)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C22H6F26N2O/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)8-6-9(50(49-8)10(51)7-4-2-1-3-5-7)12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h1-6H

InChIKey

IPYGQAQYTYRSSI-UHFFFAOYSA-N

Compound name

[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-phenylmethanone

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]+	809.01378	206.4
[M+Na]+	830.99572	215.3
[M-H]-	806.99922	218.5
[M+NH4]+	826.04032	220.7
[M+K]+	846.96966	224.8
[M+H-H2O]+	791.00376	196.3
[M+HCOO]-	853.00470	228.0
[M+CH3COO]-	867.02035	273.4
[M+Na-2H]-	828.98117	207.8
[M]+	808.00595	205.2
[M]-	808.00705	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

809.01378

206.4

[M+Na]+

830.99572

215.3

[M-H]-

806.99922

218.5

[M+NH4]+

826.04032

220.7

[M+K]+

846.96966

224.8

[M+H-H2O]+

791.00376

196.3

[M+HCOO]-

853.00470

228.0

[M+CH3COO]-

867.02035

273.4

[M+Na-2H]-

828.98117

207.8

[M]+

808.00595

205.2

[M]-

808.00705

205.2

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

1-benzoyl-3,5-bis(perfluorohexyl)pyrazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe