PubChemLite - Biuret, 3,3-methylenebis(p-phenylene)bis(1,1,5,5-tetramethyl- (C25H34N6O4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)N(C)C(=O)N(C)C1=CC=CC(=C1)CC2=CC(=CC=C2)N(C)C(=O)N(C)C(=O)N(C)C

InChI

InChI=1S/C25H34N6O4/c1-26(2)22(32)30(7)24(34)28(5)20-13-9-11-18(16-20)15-19-12-10-14-21(17-19)29(6)25(35)31(8)23(33)27(3)4/h9-14,16-17H,15H2,1-8H3

InChIKey

VUPKIWHDDXVEGO-UHFFFAOYSA-N

Compound name

1-(dimethylcarbamoyl)-3-[3-[[3-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]phenyl]methyl]phenyl]-1,3-dimethylurea

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]+	483.27144	222.9
[M+Na]+	505.25338	222.4
[M-H]-	481.25688	236.5
[M+NH4]+	500.29798	231.7
[M+K]+	521.22732	228.4
[M+H-H2O]+	465.26142	211.4
[M+HCOO]-	527.26236	249.8
[M+CH3COO]-	541.27801	270.0
[M+Na-2H]-	503.23883	218.1
[M]+	482.26361	229.6
[M]-	482.26471	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.27144

222.9

[M+Na]+

505.25338

222.4

[M-H]-

481.25688

236.5

[M+NH4]+

500.29798

231.7

[M+K]+

521.22732

228.4

[M+H-H2O]+

465.26142

211.4

[M+HCOO]-

527.26236

249.8

[M+CH3COO]-

541.27801

270.0

[M+Na-2H]-

503.23883

218.1

[M]+

482.26361

229.6

[M]-

482.26471

229.6

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

Biuret, 3,3-methylenebis(p-phenylene)bis(1,1,5,5-tetramethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe