PubChemLite - 2,4-diamino-5-(3-(3-(2-(acetyloxy)ethyl)-3-benzyltriazen-1-yl)-4-chlorophenyl)-6-ethylpyrimidine (C23H26ClN7O2)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)N=NN(CCOC(=O)C)CC3=CC=CC=C3

InChI

InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)

InChIKey

QKBISNUGIKKCIM-UHFFFAOYSA-N

Compound name

2-[benzyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethyl acetate

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]+	468.19093	216.0
[M+Na]+	490.17287	221.8
[M-H]-	466.17637	226.0
[M+NH4]+	485.21747	222.2
[M+K]+	506.14681	216.9
[M+H-H2O]+	450.18091	203.2
[M+HCOO]-	512.18185	238.2
[M+CH3COO]-	526.19750	253.9
[M+Na-2H]-	488.15832	217.7
[M]+	467.18310	221.1
[M]-	467.18420	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.19093

216.0

[M+Na]+

490.17287

221.8

[M-H]-

466.17637

226.0

[M+NH4]+

485.21747

222.2

[M+K]+

506.14681

216.9

[M+H-H2O]+

450.18091

203.2

[M+HCOO]-

512.18185

238.2

[M+CH3COO]-

526.19750

253.9

[M+Na-2H]-

488.15832

217.7

[M]+

467.18310

221.1

[M]-

467.18420

221.1

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

2,4-diamino-5-(3-(3-(2-(acetyloxy)ethyl)-3-benzyltriazen-1-yl)-4-chlorophenyl)-6-ethylpyrimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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