PubChemLite - 118458-61-0 (C20H9Br2N3O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1Br)C3=C4C(=C5C6=C(C=CC(=C6)Br)NC5=C3N2)C(=O)NC4=O

InChI

InChI=1S/C20H9Br2N3O2/c21-7-1-3-11-9(5-7)13-15-16(20(27)25-19(15)26)14-10-6-8(22)2-4-12(10)24-18(14)17(13)23-11/h1-6,23-24H,(H,25,26,27)

InChIKey

DDKVYBNYFAHHSK-UHFFFAOYSA-N

Compound name

7,19-dibromo-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]+	481.91344	185.8
[M+Na]+	503.89538	200.1
[M-H]-	479.89888	193.1
[M+NH4]+	498.93998	203.0
[M+K]+	519.86932	185.4
[M+H-H2O]+	463.90342	195.3
[M+HCOO]-	525.90436	196.8
[M+CH3COO]-	539.92001	197.5
[M+Na-2H]-	501.88083	188.3
[M]+	480.90561	221.0
[M]-	480.90671	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.91344

185.8

[M+Na]+

503.89538

200.1

[M-H]-

479.89888

193.1

[M+NH4]+

498.93998

203.0

[M+K]+

519.86932

185.4

[M+H-H2O]+

463.90342

195.3

[M+HCOO]-

525.90436

196.8

[M+CH3COO]-

539.92001

197.5

[M+Na-2H]-

501.88083

188.3

[M]+

480.90561

221.0

[M]-

480.90671

221.0

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

118458-61-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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