PubChemLite - 116989-77-6 (C26H20N6O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)CN3C4=CC=CC=C4C5=NC6=CC=CC=C6N=C53

InChI

InChI=1S/C26H20N6O3S/c1-35-17-12-10-16(11-13-17)32-22(29-30-26(32)36-15-23(33)34)14-31-21-9-5-2-6-18(21)24-25(31)28-20-8-4-3-7-19(20)27-24/h2-13H,14-15H2,1H3,(H,33,34)

InChIKey

HPIVJCLHALCYFH-UHFFFAOYSA-N

Compound name

2-[[5-(indolo[3,2-b]quinoxalin-6-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

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]+	497.13905	216.1
[M+Na]+	519.12099	228.5
[M-H]-	495.12449	222.3
[M+NH4]+	514.16559	221.6
[M+K]+	535.09493	220.1
[M+H-H2O]+	479.12903	206.1
[M+HCOO]-	541.12997	226.7
[M+CH3COO]-	555.14562	223.8
[M+Na-2H]-	517.10644	216.7
[M]+	496.13122	225.7
[M]-	496.13232	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.13905

216.1

[M+Na]+

519.12099

228.5

[M-H]-

495.12449

222.3

[M+NH4]+

514.16559

221.6

[M+K]+

535.09493

220.1

[M+H-H2O]+

479.12903

206.1

[M+HCOO]-

541.12997

226.7

[M+CH3COO]-

555.14562

223.8

[M+Na-2H]-

517.10644

216.7

[M]+

496.13122

225.7

[M]-

496.13232

225.7

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

116989-77-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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