CID 24738933

Demiditraz

Structural Information

Molecular Formula
C13H16N2
SMILES
CC1=C(C(=CC=C1)[C@H](C)C2=NC=CN2)C
InChI
InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-14-7-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKey
FXJRDUKXWHFPND-NSHDSACASA-N
Compound name
2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1359
Patents

200.13135 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.138626 145.9
[M+Na]+ 223.120568 154.2
[M-H]- 199.124074 149.0
[M+NH4]+ 218.165173 163.8
[M+K]+ 239.094508 150.0
[M+H-H2O]+ 183.128610 138.2
[M+HCOO]- 245.129551 166.4
[M+CH3COO]- 259.145201 184.8
[M+Na-2H]- 221.106016 148.9
[M]+ 200.13080142 144.8
[M]- 200.13189858 144.8
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.