PubChemLite - 19161-90-1 (C22H27BrN6O3)

Structural Information

Molecular Formula

SMILES

CC1(N=C(N=C(N1C2=CC(=CC=C2)OCCCOC3=CC=CC(=C3)NC(=O)CBr)N)N)C

InChI

InChI=1S/C22H27BrN6O3/c1-22(2)28-20(24)27-21(25)29(22)16-7-4-9-18(13-16)32-11-5-10-31-17-8-3-6-15(12-17)26-19(30)14-23/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,26,30)(H4,24,25,27,28)

InChIKey

PEHJQKXBMGWRFP-UHFFFAOYSA-N

Compound name

2-bromo-N-[3-[3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propoxy]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]+	503.14008	205.1
[M+Na]+	525.12202	212.5
[M-H]-	501.12552	212.1
[M+NH4]+	520.16662	212.3
[M+K]+	541.09596	199.6
[M+H-H2O]+	485.13006	199.1
[M+HCOO]-	547.13100	221.6
[M+CH3COO]-	561.14665	241.9
[M+Na-2H]-	523.10747	208.5
[M]+	502.13225	223.9
[M]-	502.13335	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.14008

205.1

[M+Na]+

525.12202

212.5

[M-H]-

501.12552

212.1

[M+NH4]+

520.16662

212.3

[M+K]+

541.09596

199.6

[M+H-H2O]+

485.13006

199.1

[M+HCOO]-

547.13100

221.6

[M+CH3COO]-

561.14665

241.9

[M+Na-2H]-

523.10747

208.5

[M]+

502.13225

223.9

[M]-

502.13335

223.9

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

19161-90-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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