PubChemLite - 303094-48-6 (C26H21BrFN5O)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2C3=C(C4=C(O2)C=CC(=C4)F)NC5=NC=NN5C3C6=CC=C(C=C6)Br

InChI

InChI=1S/C26H21BrFN5O/c1-32(2)19-10-5-16(6-11-19)25-22-23(20-13-18(28)9-12-21(20)34-25)31-26-29-14-30-33(26)24(22)15-3-7-17(27)8-4-15/h3-14,24-25H,1-2H3,(H,29,30,31)

InChIKey

IUXVGYHKMXGOIP-UHFFFAOYSA-N

Compound name

4-[11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline

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]+	518.09868	222.2
[M+Na]+	540.08062	232.6
[M-H]-	516.08412	230.8
[M+NH4]+	535.12522	229.6
[M+K]+	556.05456	219.5
[M+H-H2O]+	500.08866	215.8
[M+HCOO]-	562.08960	231.0
[M+CH3COO]-	576.10525	230.1
[M+Na-2H]-	538.06607	223.3
[M]+	517.09085	239.0
[M]-	517.09195	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.09868

222.2

[M+Na]+

540.08062

232.6

[M-H]-

516.08412

230.8

[M+NH4]+

535.12522

229.6

[M+K]+

556.05456

219.5

[M+H-H2O]+

500.08866

215.8

[M+HCOO]-

562.08960

231.0

[M+CH3COO]-

576.10525

230.1

[M+Na-2H]-

538.06607

223.3

[M]+

517.09085

239.0

[M]-

517.09195

239.0

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

303094-48-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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