CID 11566756

O6j8hs38gl

Structural Information

Molecular Formula

C₂₀H₂₀N₄O₃

SMILES

CN1C=CC2=C1C=CC(=C2)N3C=NN=C3C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C20H20N4O3/c1-23-8-7-13-9-15(5-6-16(13)23)24-12-21-22-20(24)14-10-17(25-2)19(27-4)18(11-14)26-3/h5-12H,1-4H3

InChIKey

TXHKYLOYOGMNFE-UHFFFAOYSA-N

Compound name

1-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-yl]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 7
Patents: 364.15353 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

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]+	365.160806	186.6
[M+Na]+	387.142748	198.7
[M-H]-	363.146254	194.4
[M+NH4]+	382.187353	198.7
[M+K]+	403.116688	193.6
[M+H-H2O]+	347.150790	176.1
[M+HCOO]-	409.151731	207.9
[M+CH3COO]-	423.167381	198.2
[M+Na-2H]-	385.128196	187.2
[M]+	364.15298142	195.3
[M]-	364.15407858	195.3

Literature stripe

literature stripe

Patent stripe

patents stripe