PubChemLite - Ns00072218 (C24H15N7O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C2=NN(N(N2)C3=NC4=CC=CC=C4S3)C5=CC6=C(C=C5)C(=O)N=NC6=O

InChI

InChI=1S/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/b13-10+

InChIKey

BEIGFKLRGRRJJA-JLHYYAGUSA-N

Compound name

6-[2-(1,3-benzothiazol-2-yl)-5-[(E)-2-phenylethenyl]-1H-tetrazol-3-yl]phthalazine-1,4-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]+	466.10808	210.4
[M+Na]+	488.09002	222.8
[M-H]-	464.09352	216.9
[M+NH4]+	483.13462	214.5
[M+K]+	504.06396	212.0
[M+H-H2O]+	448.09806	199.5
[M+HCOO]-	510.09900	219.2
[M+CH3COO]-	524.11465	217.6
[M+Na-2H]-	486.07547	208.5
[M]+	465.10025	212.6
[M]-	465.10135	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.10808

210.4

[M+Na]+

488.09002

222.8

[M-H]-

464.09352

216.9

[M+NH4]+

483.13462

214.5

[M+K]+

504.06396

212.0

[M+H-H2O]+

448.09806

199.5

[M+HCOO]-

510.09900

219.2

[M+CH3COO]-

524.11465

217.6

[M+Na-2H]-

486.07547

208.5

[M]+

465.10025

212.6

[M]-

465.10135

212.6

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

Ns00072218

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe