PubChemLite - 183747-16-2 (C20H10Cl2N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)Cl)NC3=C4C(=C5C(=C23)C(=O)N(C5=O)N)C6=C(N4)C(=CC=C6)Cl

InChI

InChI=1S/C20H10Cl2N4O2/c21-9-5-1-3-7-11-13-14(20(28)26(23)19(13)27)12-8-4-2-6-10(22)16(8)25-18(12)17(11)24-15(7)9/h1-6,24-25H,23H2

InChIKey

ZYIYLFKDJSEYBG-UHFFFAOYSA-N

Compound name

13-amino-5,21-dichloro-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]+	409.02535	194.0
[M+Na]+	431.00729	211.2
[M-H]-	407.01079	198.6
[M+NH4]+	426.05189	211.7
[M+K]+	446.98123	201.1
[M+H-H2O]+	391.01533	188.7
[M+HCOO]-	453.01627	202.9
[M+CH3COO]-	467.03192	204.9
[M+Na-2H]-	428.99274	194.1
[M]+	408.01752	202.1
[M]-	408.01862	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.02535

194.0

[M+Na]+

431.00729

211.2

[M-H]-

407.01079

198.6

[M+NH4]+

426.05189

211.7

[M+K]+

446.98123

201.1

[M+H-H2O]+

391.01533

188.7

[M+HCOO]-

453.01627

202.9

[M+CH3COO]-

467.03192

204.9

[M+Na-2H]-

428.99274

194.1

[M]+

408.01752

202.1

[M]-

408.01862

202.1

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

183747-16-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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