PubChemLite - Carbamic acid, [2,5-furandiylbis[4,1-phenylene[(z)-aminomethylidyne]]]bis-, dimethyl ester (C22H20N4O5)

Structural Information

Molecular Formula

SMILES

COC(=O)/N=C(\N)/C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)/C(=N/C(=O)OC)/N

InChI

InChI=1S/C22H20N4O5/c1-29-21(27)25-19(23)15-7-3-13(4-8-15)17-11-12-18(31-17)14-5-9-16(10-6-14)20(24)26-22(28)30-2/h3-12H,1-2H3,(H2,23,25,27)(H2,24,26,28)

InChIKey

BJVOOZWUOSQCHT-UHFFFAOYSA-N

Compound name

methyl (NZ)-N-[amino-[4-[5-[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate

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]+	421.15065	203.1
[M+Na]+	443.13259	206.8
[M-H]-	419.13609	215.6
[M+NH4]+	438.17719	212.4
[M+K]+	459.10653	206.5
[M+H-H2O]+	403.14063	192.6
[M+HCOO]-	465.14157	229.3
[M+CH3COO]-	479.15722	237.2
[M+Na-2H]-	441.11804	201.8
[M]+	420.14282	205.1
[M]-	420.14392	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.15065

203.1

[M+Na]+

443.13259

206.8

[M-H]-

419.13609

215.6

[M+NH4]+

438.17719

212.4

[M+K]+

459.10653

206.5

[M+H-H2O]+

403.14063

192.6

[M+HCOO]-

465.14157

229.3

[M+CH3COO]-

479.15722

237.2

[M+Na-2H]-

441.11804

201.8

[M]+

420.14282

205.1

[M]-

420.14392

205.1

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

Carbamic acid, [2,5-furandiylbis[4,1-phenylene[(z)-aminomethylidyne]]]bis-, dimethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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