PubChemLite - 231953-34-7 (C17H4F26N2O)

Structural Information

Molecular Formula

SMILES

CC(=O)N1C(=CC(=N1)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/C17H4F26N2O/c1-3(46)45-5(7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)17(41,42)43)2-4(44-45)6(18,19)8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)40/h2H,1H3

InChIKey

IQHPIVLECIKIGS-UHFFFAOYSA-N

Compound name

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

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]+	746.99812	203.3
[M+Na]+	768.98006	211.0
[M-H]-	744.98356	215.8
[M+NH4]+	764.02466	217.5
[M+K]+	784.95400	222.0
[M+H-H2O]+	728.98810	192.4
[M+HCOO]-	790.98904	222.5
[M+CH3COO]-	805.00469	267.0
[M+Na-2H]-	766.96551	204.8
[M]+	745.99029	201.9
[M]-	745.99139	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.99812

203.3

[M+Na]+

768.98006

211.0

[M-H]-

744.98356

215.8

[M+NH4]+

764.02466

217.5

[M+K]+

784.95400

222.0

[M+H-H2O]+

728.98810

192.4

[M+HCOO]-

790.98904

222.5

[M+CH3COO]-

805.00469

267.0

[M+Na-2H]-

766.96551

204.8

[M]+

745.99029

201.9

[M]-

745.99139

201.9

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

231953-34-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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