PubChemLite - 64086-95-9 (C26H21BrN6O2)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=NC(=NC(=N1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)Br)C5=CC=CC=C5

InChI

InChI=1S/C26H21BrN6O2/c1-13(2)29-25-31-24(14-8-4-3-5-9-14)32-26(33-25)30-18-12-17(27)21(28)20-19(18)22(34)15-10-6-7-11-16(15)23(20)35/h3-13H,28H2,1-2H3,(H2,29,30,31,32,33)

InChIKey

NYLRCVQCELLYNI-UHFFFAOYSA-N

Compound name

1-amino-2-bromo-4-[[4-phenyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]anthracene-9,10-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]+	529.09822	218.6
[M+Na]+	551.08016	227.7
[M-H]-	527.08366	227.7
[M+NH4]+	546.12476	224.6
[M+K]+	567.05410	213.5
[M+H-H2O]+	511.08820	211.8
[M+HCOO]-	573.08914	232.8
[M+CH3COO]-	587.10479	226.4
[M+Na-2H]-	549.06561	222.7
[M]+	528.09039	235.4
[M]-	528.09149	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.09822

218.6

[M+Na]+

551.08016

227.7

[M-H]-

527.08366

227.7

[M+NH4]+

546.12476

224.6

[M+K]+

567.05410

213.5

[M+H-H2O]+

511.08820

211.8

[M+HCOO]-

573.08914

232.8

[M+CH3COO]-

587.10479

226.4

[M+Na-2H]-

549.06561

222.7

[M]+

528.09039

235.4

[M]-

528.09149

235.4

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

64086-95-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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