PubChemLite - Nsc666174 (C26H18ClN7O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3C24C(=O)NC5=NN6C(N5N4)NN=C(C6=O)/C=C\C7=CC=C(C=C7)Cl

InChI

InChI=1S/C26H18ClN7O2/c27-16-12-9-15(10-13-16)11-14-21-22(35)33-25(30-29-21)34-24(31-33)28-23(36)26(32-34)19-7-3-1-5-17(19)18-6-2-4-8-20(18)26/h1-14,25,30,32H,(H,28,31,36)/b14-11-

InChIKey

QQWWLDJIZOKBBU-KAMYIIQDSA-N

Compound name

5-[(Z)-2-(4-chlorophenyl)ethenyl]spiro[1,3,4,7,8,10,13-heptazatricyclo[7.4.0.02,7]trideca-4,8-diene-12,9'-fluorene]-6,11-dione

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]+	496.12834	217.9
[M+Na]+	518.11028	228.4
[M-H]-	494.11378	218.3
[M+NH4]+	513.15488	223.4
[M+K]+	534.08422	215.9
[M+H-H2O]+	478.11832	203.9
[M+HCOO]-	540.11926	216.3
[M+CH3COO]-	554.13491	221.8
[M+Na-2H]-	516.09573	216.1
[M]+	495.12051	214.3
[M]-	495.12161	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.12834

217.9

[M+Na]+

518.11028

228.4

[M-H]-

494.11378

218.3

[M+NH4]+

513.15488

223.4

[M+K]+

534.08422

215.9

[M+H-H2O]+

478.11832

203.9

[M+HCOO]-

540.11926

216.3

[M+CH3COO]-

554.13491

221.8

[M+Na-2H]-

516.09573

216.1

[M]+

495.12051

214.3

[M]-

495.12161

214.3

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

Nsc666174

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe