PubChemLite - 1,2,4-triazin-3(2h)-one, 5,6-bis(4-(dimethylamino)phenyl)-2-(2-(3,4-dihydroxyphenyl)-2-oxoethyl)- (C27H27N5O4)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2=NC(=O)N(N=C2C3=CC=C(C=C3)N(C)C)CC(=O)C4=CC(=C(C=C4)O)O

InChI

InChI=1S/C27H27N5O4/c1-30(2)20-10-5-17(6-11-20)25-26(18-7-12-21(13-8-18)31(3)4)29-32(27(36)28-25)16-24(35)19-9-14-22(33)23(34)15-19/h5-15,33-34H,16H2,1-4H3

InChIKey

HKVIFLZQKRFRSF-UHFFFAOYSA-N

Compound name

2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-5,6-bis[4-(dimethylamino)phenyl]-1,2,4-triazin-3-one

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]+	486.21358	219.4
[M+Na]+	508.19552	225.7
[M-H]-	484.19902	229.1
[M+NH4]+	503.24012	221.2
[M+K]+	524.16946	220.9
[M+H-H2O]+	468.20356	205.6
[M+HCOO]-	530.20450	237.3
[M+CH3COO]-	544.22015	249.1
[M+Na-2H]-	506.18097	219.0
[M]+	485.20575	222.6
[M]-	485.20685	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.21358

219.4

[M+Na]+

508.19552

225.7

[M-H]-

484.19902

229.1

[M+NH4]+

503.24012

221.2

[M+K]+

524.16946

220.9

[M+H-H2O]+

468.20356

205.6

[M+HCOO]-

530.20450

237.3

[M+CH3COO]-

544.22015

249.1

[M+Na-2H]-

506.18097

219.0

[M]+

485.20575

222.6

[M]-

485.20685

222.6

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

1,2,4-triazin-3(2h)-one, 5,6-bis(4-(dimethylamino)phenyl)-2-(2-(3,4-dihydroxyphenyl)-2-oxoethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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