CID 129390993

N-desmethyl u-47700

Structural Information

Molecular Formula
C15H20Cl2N2O
SMILES
CN[C@@H]1CCCC[C@H]1N(C)C(=O)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H20Cl2N2O/c1-18-13-5-3-4-6-14(13)19(2)15(20)10-7-8-11(16)12(17)9-10/h7-9,13-14,18H,3-6H2,1-2H3/t13-,14-/m1/s1
InChIKey
UOLMIGVJKXDEGR-ZIAGYGMSSA-N
Compound name
3,4-dichloro-N-methyl-N-[(1R,2R)-2-(methylamino)cyclohexyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

314.09528 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10256 172.9
[M+Na]+ 337.08450 178.5
[M-H]- 313.08800 179.4
[M+NH4]+ 332.12910 188.9
[M+K]+ 353.05844 173.5
[M+H-H2O]+ 297.09254 166.7
[M+HCOO]- 359.09348 185.0
[M+CH3COO]- 373.10913 212.1
[M+Na-2H]- 335.06995 172.7
[M]+ 314.09473 172.8
[M]- 314.09583 172.8
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

patents stripe