CID 3831107

1-(3-tert-butyl-4-hydroxybenzyl)-1h-imidazol-3-ium chloride

Structural Information

Molecular Formula
C14H19N2O
SMILES
CC(C)(C)C1=C(C=CC(=C1)C[N+]2=CNC=C2)O
InChI
InChI=1S/C14H18N2O/c1-14(2,3)12-8-11(4-5-13(12)17)9-16-7-6-15-10-16/h4-8,10,17H,9H2,1-3H3/p+1
InChIKey
BASAXQLKZGXFFT-UHFFFAOYSA-O
Compound name
2-tert-butyl-4-(1H-imidazol-3-ium-3-ylmethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.14973 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.15701 156.2
[M+Na]+ 254.13895 164.1
[M-H]- 230.14245 158.5
[M+NH4]+ 249.18355 172.1
[M+K]+ 270.11289 154.0
[M+H-H2O]+ 214.14699 151.9
[M+HCOO]- 276.14793 174.1
[M+CH3COO]- 290.16358 179.3
[M+Na-2H]- 252.12440 162.8
[M]+ 231.14918 153.8
[M]- 231.15028 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.