CID 11287722

Rezatomidine

Structural Information

Molecular Formula
C13H16N2S
SMILES
CC1=C(C(=CC=C1)[C@H](C)C2=CNC(=S)N2)C
InChI
InChI=1S/C13H16N2S/c1-8-5-4-6-11(9(8)2)10(3)12-7-14-13(16)15-12/h4-7,10H,1-3H3,(H2,14,15,16)/t10-/m0/s1
InChIKey
WQXVKEDUCPMRRI-JTQLQIEISA-N
Compound name
4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

228
Patents

232.10342 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.110696 151.8
[M+Na]+ 255.092638 161.5
[M-H]- 231.096144 154.3
[M+NH4]+ 250.137243 168.9
[M+K]+ 271.066578 155.0
[M+H-H2O]+ 215.100680 145.3
[M+HCOO]- 277.101621 165.9
[M+CH3COO]- 291.117271 163.6
[M+Na-2H]- 253.078086 150.5
[M]+ 232.10287142 151.1
[M]- 232.10396858 151.1
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