PubChemLite - 76145-90-9 (C15H5F17N2O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)NC(=N2)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F

InChI

InChI=1S/C15H5F17N2O2/c16-8(11(20,21)22,7-33-5-3-1-2-4-6(5)34-7)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h1-4H,(H,33,34)

InChIKey

HPWPTXMMPBCRFQ-UHFFFAOYSA-N

Compound name

2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole

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]+	569.01521	216.3
[M+Na]+	590.99715	226.8
[M-H]-	567.00065	200.9
[M+NH4]+	586.04175	219.6
[M+K]+	606.97109	221.2
[M+H-H2O]+	551.00519	199.2
[M+HCOO]-	613.00613	207.7
[M+CH3COO]-	627.02178	242.4
[M+Na-2H]-	588.98260	220.9
[M]+	568.00738	194.0
[M]-	568.00848	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.01521

216.3

[M+Na]+

590.99715

226.8

[M-H]-

567.00065

200.9

[M+NH4]+

586.04175

219.6

[M+K]+

606.97109

221.2

[M+H-H2O]+

551.00519

199.2

[M+HCOO]-

613.00613

207.7

[M+CH3COO]-

627.02178

242.4

[M+Na-2H]-

588.98260

220.9

[M]+

568.00738

194.0

[M]-

568.00848

194.0

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

76145-90-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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