PubChemLite - 152628-19-8 (C20H9F2N3O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1F)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4)C=C(C=C6)F

InChI

InChI=1S/C20H9F2N3O2/c21-7-1-3-9-11(5-7)23-17-13(9)15-16(20(27)25-19(15)26)14-10-4-2-8(22)6-12(10)24-18(14)17/h1-6,23-24H,(H,25,26,27)

InChIKey

ZJILYXVMTNATOV-UHFFFAOYSA-N

Compound name

6,20-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

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]+	362.07356	179.6
[M+Na]+	384.05550	195.9
[M-H]-	360.05900	182.0
[M+NH4]+	379.10010	197.7
[M+K]+	400.02944	185.4
[M+H-H2O]+	344.06354	172.5
[M+HCOO]-	406.06448	194.4
[M+CH3COO]-	420.08013	190.8
[M+Na-2H]-	382.04095	180.4
[M]+	361.06573	182.1
[M]-	361.06683	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.07356

179.6

[M+Na]+

384.05550

195.9

[M-H]-

360.05900

182.0

[M+NH4]+

379.10010

197.7

[M+K]+

400.02944

185.4

[M+H-H2O]+

344.06354

172.5

[M+HCOO]-

406.06448

194.4

[M+CH3COO]-

420.08013

190.8

[M+Na-2H]-

382.04095

180.4

[M]+

361.06573

182.1

[M]-

361.06683

182.1

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

152628-19-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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