CID 449014

Fr239087

Structural Information

Molecular Formula
C15H17Cl2N3O2
SMILES
C[C@@H]([C@@H](CCC1=C(C(=CC=C1)Cl)Cl)N2C=C(N=C2)C(=O)N)O
InChI
InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1
InChIKey
HCJYSIGJDKNVRU-TVQRCGJNSA-N
Compound name
1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-3-yl]imidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

341.0698 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07708 175.8
[M+Na]+ 364.05902 183.6
[M-H]- 340.06252 177.9
[M+NH4]+ 359.10362 188.5
[M+K]+ 380.03296 177.3
[M+H-H2O]+ 324.06706 168.6
[M+HCOO]- 386.06800 184.9
[M+CH3COO]- 400.08365 209.4
[M+Na-2H]- 362.04447 173.2
[M]+ 341.06925 178.3
[M]- 341.07035 178.3
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