PubChemLite - 5-(5-methoxy-3-phenyl-1h-indol-2-yl)-2-(morpholinomethyl)-4-phenyl-1,2,4-triazole-3-thione (C28H27N5O2S)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)NC(=C2C3=CC=CC=C3)C4=NN(C(=S)N4C5=CC=CC=C5)CN6CCOCC6

InChI

InChI=1S/C28H27N5O2S/c1-34-22-12-13-24-23(18-22)25(20-8-4-2-5-9-20)26(29-24)27-30-32(19-31-14-16-35-17-15-31)28(36)33(27)21-10-6-3-7-11-21/h2-13,18,29H,14-17,19H2,1H3

InChIKey

OHOJCRSXAFSVKC-UHFFFAOYSA-N

Compound name

5-(5-methoxy-3-phenyl-1H-indol-2-yl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione

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]+	498.19582	217.8
[M+Na]+	520.17776	227.2
[M-H]-	496.18126	228.5
[M+NH4]+	515.22236	220.9
[M+K]+	536.15170	218.6
[M+H-H2O]+	480.18580	206.6
[M+HCOO]-	542.18674	226.9
[M+CH3COO]-	556.20239	224.7
[M+Na-2H]-	518.16321	212.8
[M]+	497.18799	219.4
[M]-	497.18909	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.19582

217.8

[M+Na]+

520.17776

227.2

[M-H]-

496.18126

228.5

[M+NH4]+

515.22236

220.9

[M+K]+

536.15170

218.6

[M+H-H2O]+

480.18580

206.6

[M+HCOO]-

542.18674

226.9

[M+CH3COO]-

556.20239

224.7

[M+Na-2H]-

518.16321

212.8

[M]+

497.18799

219.4

[M]-

497.18909

219.4

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

5-(5-methoxy-3-phenyl-1h-indol-2-yl)-2-(morpholinomethyl)-4-phenyl-1,2,4-triazole-3-thione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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