PubChemLite - 240121-57-7 (C23H17F13N2O)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C3C(=CC2=C1)NC(=N3)CCCCCC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C23H17F13N2O/c24-18(25,19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36)16(39)8-2-1-3-9-17-37-14-10-12-6-4-5-7-13(12)11-15(14)38-17/h4-7,10-11H,1-3,8-9H2,(H,37,38)

InChIKey

POKRZDJIXMSAAM-UHFFFAOYSA-N

Compound name

1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one

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]+	585.12062	232.0
[M+Na]+	607.10256	240.9
[M-H]-	583.10606	219.0
[M+NH4]+	602.14716	235.6
[M+K]+	623.07650	232.2
[M+H-H2O]+	567.11060	215.4
[M+HCOO]-	629.11154	225.7
[M+CH3COO]-	643.12719	250.6
[M+Na-2H]-	605.08801	233.3
[M]+	584.11279	216.6
[M]-	584.11389	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.12062

232.0

[M+Na]+

607.10256

240.9

[M-H]-

583.10606

219.0

[M+NH4]+

602.14716

235.6

[M+K]+

623.07650

232.2

[M+H-H2O]+

567.11060

215.4

[M+HCOO]-

629.11154

225.7

[M+CH3COO]-

643.12719

250.6

[M+Na-2H]-

605.08801

233.3

[M]+

584.11279

216.6

[M]-

584.11389

216.6

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

240121-57-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe