PubChemLite - Nsc681099 (C21H16ClN7O4)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N3C(=O)N(C(=O)N3C(=N2)NC4=CC=C(C=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C21H16ClN7O4/c1-25-16-15(17(30)26(2)19(25)31)28-20(32)27(14-6-4-3-5-7-14)21(33)29(28)18(24-16)23-13-10-8-12(22)9-11-13/h3-11H,1-2H3,(H,23,24)

InChIKey

BYVSIPNFZUMKBF-UHFFFAOYSA-N

Compound name

7-(4-chloroanilino)-10,12-dimethyl-4-phenyl-2,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),7-diene-3,5,11,13-tetrone

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]+	466.10248	213.3
[M+Na]+	488.08442	229.4
[M-H]-	464.08792	220.0
[M+NH4]+	483.12902	218.1
[M+K]+	504.05836	220.1
[M+H-H2O]+	448.09246	200.6
[M+HCOO]-	510.09340	226.3
[M+CH3COO]-	524.10905	222.3
[M+Na-2H]-	486.06987	215.9
[M]+	465.09465	222.2
[M]-	465.09575	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.10248

213.3

[M+Na]+

488.08442

229.4

[M-H]-

464.08792

220.0

[M+NH4]+

483.12902

218.1

[M+K]+

504.05836

220.1

[M+H-H2O]+

448.09246

200.6

[M+HCOO]-

510.09340

226.3

[M+CH3COO]-

524.10905

222.3

[M+Na-2H]-

486.06987

215.9

[M]+

465.09465

222.2

[M]-

465.09575

222.2

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

Nsc681099

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe