CID 5311068

Dexmedetomidine

Structural Information

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

2D Structure

compound 2d structure
7
Annotation Hits

8374
References

19990
Patents

200.13135 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.13863 145.9
[M+Na]+ 223.12057 154.2
[M-H]- 199.12407 149.0
[M+NH4]+ 218.16517 163.8
[M+K]+ 239.09451 150.0
[M+H-H2O]+ 183.12861 138.2
[M+HCOO]- 245.12955 166.4
[M+CH3COO]- 259.14520 184.8
[M+Na-2H]- 221.10602 148.9
[M]+ 200.13080 144.8
[M]- 200.13190 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

literature stripe

Patent stripe

patents stripe