PubChemLite - N-(4-acetylphenyl)-n'-(3,5-diacetylphenyl)urea tris (amidinohydrazone) (C22H30N14O)

Structural Information

Molecular Formula

SMILES

C/C(=N\N=C(N)N)/C1=CC=C(C=C1)NC(=O)NC2=CC(=CC(=C2)/C(=N/N=C(N)N)/C)/C(=N/N=C(N)N)/C

InChI

InChI=1S/C22H30N14O/c1-11(31-34-19(23)24)14-4-6-17(7-5-14)29-22(37)30-18-9-15(12(2)32-35-20(25)26)8-16(10-18)13(3)33-36-21(27)28/h4-10H,1-3H3,(H4,23,24,34)(H4,25,26,35)(H4,27,28,36)(H2,29,30,37)/b31-11+,32-12+,33-13+

InChIKey

FJCPKYGFWMVDOT-BDLVLROLSA-N

Compound name

1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea

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]+	507.27998	229.6
[M+Na]+	529.26192	231.1
[M-H]-	505.26542	229.7
[M+NH4]+	524.30652	233.4
[M+K]+	545.23586	235.2
[M+H-H2O]+	489.26996	211.7
[M+HCOO]-	551.27090	234.4
[M+CH3COO]-	565.28655	289.0
[M+Na-2H]-	527.24737	273.8
[M]+	506.27215	275.8
[M]-	506.27325	275.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.27998

229.6

[M+Na]+

529.26192

231.1

[M-H]-

505.26542

229.7

[M+NH4]+

524.30652

233.4

[M+K]+

545.23586

235.2

[M+H-H2O]+

489.26996

211.7

[M+HCOO]-

551.27090

234.4

[M+CH3COO]-

565.28655

289.0

[M+Na-2H]-

527.24737

273.8

[M]+

506.27215

275.8

[M]-

506.27325

275.8

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

N-(4-acetylphenyl)-n'-(3,5-diacetylphenyl)urea tris (amidinohydrazone)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe