PubChemLite - Nsc679195 (C26H18ClN5O)

Structural Information

Molecular Formula

SMILES

CN1C2=NC(=NC3=CC=C(C=C3)Cl)N4C=CC5=CC=CC=C5C4=C2C(=O)N1C6=CC=CC=C6

InChI

InChI=1S/C26H18ClN5O/c1-30-24-22(25(33)32(30)20-8-3-2-4-9-20)23-21-10-6-5-7-17(21)15-16-31(23)26(29-24)28-19-13-11-18(27)12-14-19/h2-16H,1H3

InChIKey

JHBWFURRDLGFEY-UHFFFAOYSA-N

Compound name

11-(4-chlorophenyl)imino-14-methyl-15-phenyl-10,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,8,12-hexaen-16-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]+	452.12728	212.2
[M+Na]+	474.10922	226.7
[M-H]-	450.11272	221.7
[M+NH4]+	469.15382	221.3
[M+K]+	490.08316	215.8
[M+H-H2O]+	434.11726	198.1
[M+HCOO]-	496.11820	228.0
[M+CH3COO]-	510.13385	221.7
[M+Na-2H]-	472.09467	217.9
[M]+	451.11945	219.6
[M]-	451.12055	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.12728

212.2

[M+Na]+

474.10922

226.7

[M-H]-

450.11272

221.7

[M+NH4]+

469.15382

221.3

[M+K]+

490.08316

215.8

[M+H-H2O]+

434.11726

198.1

[M+HCOO]-

496.11820

228.0

[M+CH3COO]-

510.13385

221.7

[M+Na-2H]-

472.09467

217.9

[M]+

451.11945

219.6

[M]-

451.12055

219.6

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

Nsc679195

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe