PubChemLite - 872143-57-2 (C18H11F5N3O)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H](C3=CC=CC=C31)[N+]4=CN(N=C4CO2)C5=C(C(=C(C(=C5F)F)F)F)F

InChI

InChI=1S/C18H11F5N3O/c19-12-13(20)15(22)18(16(23)14(12)21)26-7-25-11(24-26)6-27-10-5-8-3-1-2-4-9(8)17(10)25/h1-4,7,10,17H,5-6H2/q+1/t10-,17+/m1/s1

InChIKey

QYCVUBRNHFACFR-QGHHPUGFSA-N

Compound name

(1S,9R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

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]+	381.08948	178.3
[M+Na]+	403.07142	188.9
[M+NH4]+	398.11602	183.2
[M+K]+	419.04536	186.4
[M-H]-	379.07492	177.3
[M+Na-2H]-	401.05687	179.3
[M]+	380.08165	179.5
[M]-	380.08275	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.08948

178.3

[M+Na]+

403.07142

188.9

[M+NH4]+

398.11602

183.2

[M+K]+

419.04536

186.4

[M-H]-

379.07492

177.3

[M+Na-2H]-

401.05687

179.3

[M]+

380.08165

179.5

[M]-

380.08275

179.5

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

872143-57-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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