CID 3025578

104186-18-7

Structural Information

Molecular Formula

C₁₇H₁₈N₄O₂

SMILES

CC1=CC(=CC(=C1O)C)CN2N=C(N=N2)C3=CC=C(C=C3)OC

InChI

InChI=1S/C17H18N4O2/c1-11-8-13(9-12(2)16(11)22)10-21-19-17(18-20-21)14-4-6-15(23-3)7-5-14/h4-9,22H,10H2,1-3H3

InChIKey

QLODQKPFNUJZPK-UHFFFAOYSA-N

Compound name

4-[[5-(4-methoxyphenyl)tetrazol-2-yl]methyl]-2,6-dimethylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 310.14297 Da
Monoisotopic Mass: 3.7
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]+	311.150246	174.4
[M+Na]+	333.132188	184.9
[M-H]-	309.135694	178.9
[M+NH4]+	328.176793	185.2
[M+K]+	349.106128	179.1
[M+H-H2O]+	293.140230	163.8
[M+HCOO]-	355.141171	193.3
[M+CH3COO]-	369.156821	185.2
[M+Na-2H]-	331.117636	176.2
[M]+	310.14242142	177.6
[M]-	310.14351858	177.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe