PubChemLite - Terephthalanilide, 4',4''-bis(2-imidazolin-2-ylamino)- (C26H26N8O2)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=NCCN5

InChI

InChI=1S/C26H26N8O2/c35-23(31-19-5-9-21(10-6-19)33-25-27-13-14-28-25)17-1-2-18(4-3-17)24(36)32-20-7-11-22(12-8-20)34-26-29-15-16-30-26/h1-12H,13-16H2,(H,31,35)(H,32,36)(H2,27,28,33)(H2,29,30,34)

InChIKey

HNIHDEWKXWMRLL-UHFFFAOYSA-N

Compound name

1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide

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]+	483.22514	199.5
[M+Na]+	505.20708	200.0
[M-H]-	481.21058	208.4
[M+NH4]+	500.25168	201.2
[M+K]+	521.18102	193.0
[M+H-H2O]+	465.21512	186.9
[M+HCOO]-	527.21606	217.3
[M+CH3COO]-	541.23171	204.7
[M+Na-2H]-	503.19253	201.2
[M]+	482.21731	191.7
[M]-	482.21841	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.22514

199.5

[M+Na]+

505.20708

200.0

[M-H]-

481.21058

208.4

[M+NH4]+

500.25168

201.2

[M+K]+

521.18102

193.0

[M+H-H2O]+

465.21512

186.9

[M+HCOO]-

527.21606

217.3

[M+CH3COO]-

541.23171

204.7

[M+Na-2H]-

503.19253

201.2

[M]+

482.21731

191.7

[M]-

482.21841

191.7

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

Terephthalanilide, 4',4''-bis(2-imidazolin-2-ylamino)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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