PubChemLite - Vat yellow 2 (C28H14N2O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NC3=C(S2)C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5SC(=N6)C7=CC=CC=C7

InChI

InChI=1S/C28H14N2O2S2/c31-23-18-12-14-20-26(34-28(30-20)16-9-5-2-6-10-16)22(18)24(32)17-11-13-19-25(21(17)23)33-27(29-19)15-7-3-1-4-8-15/h1-14H

InChIKey

GFFQNEGBFFGLQG-UHFFFAOYSA-N

Compound name

6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16,19-octaene-2,12-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]+	475.05696	205.3
[M+Na]+	497.03890	225.8
[M+NH4]+	492.08350	216.2
[M+K]+	513.01284	213.8
[M-H]-	473.04240	214.4
[M+Na-2H]-	495.02435	215.1
[M]+	474.04913	212.4
[M]-	474.05023	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.05696

205.3

[M+Na]+

497.03890

225.8

[M+NH4]+

492.08350

216.2

[M+K]+

513.01284

213.8

[M-H]-

473.04240

214.4

[M+Na-2H]-

495.02435

215.1

[M]+

474.04913

212.4

[M]-

474.05023

212.4

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

Vat yellow 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe