PubChemLite - 19161-86-5 (C21H25BrN6O3)

Structural Information

Molecular Formula

SMILES

CC1(N=C(N=C(N1C2=CC(=CC=C2)OCCOC3=CC=CC(=C3)NC(=O)CBr)N)N)C

InChI

InChI=1S/C21H25BrN6O3/c1-21(2)27-19(23)26-20(24)28(21)15-6-4-8-17(12-15)31-10-9-30-16-7-3-5-14(11-16)25-18(29)13-22/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,29)(H4,23,24,26,27)

InChIKey

PGBZKXSHOLETSM-UHFFFAOYSA-N

Compound name

2-bromo-N-[3-[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]ethoxy]phenyl]acetamide

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]+	489.12444	201.1
[M+Na]+	511.10638	209.0
[M-H]-	487.10988	208.3
[M+NH4]+	506.15098	208.8
[M+K]+	527.08032	196.3
[M+H-H2O]+	471.11442	195.4
[M+HCOO]-	533.11536	218.0
[M+CH3COO]-	547.13101	239.2
[M+Na-2H]-	509.09183	204.9
[M]+	488.11661	219.6
[M]-	488.11771	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.12444

201.1

[M+Na]+

511.10638

209.0

[M-H]-

487.10988

208.3

[M+NH4]+

506.15098

208.8

[M+K]+

527.08032

196.3

[M+H-H2O]+

471.11442

195.4

[M+HCOO]-

533.11536

218.0

[M+CH3COO]-

547.13101

239.2

[M+Na-2H]-

509.09183

204.9

[M]+

488.11661

219.6

[M]-

488.11771

219.6

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

19161-86-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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