CID 3036027

Chembl106437

Structural Information

Molecular Formula
C19H28Cl2N2
SMILES
CN(CCC1=CC(=C(C=C1)Cl)Cl)[C@H]2CCCC[C@H]2N3CCCC3
InChI
InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m0/s1
InChIKey
SRRUPDPTTGLICG-RBUKOAKNSA-N
Compound name
cis-(1S,2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

16
Patents

354.16296 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17024 189.4
[M+Na]+ 377.15218 193.1
[M-H]- 353.15568 196.2
[M+NH4]+ 372.19678 203.8
[M+K]+ 393.12612 186.5
[M+H-H2O]+ 337.16022 180.2
[M+HCOO]- 399.16116 197.2
[M+CH3COO]- 413.17681 197.6
[M+Na-2H]- 375.13763 185.2
[M]+ 354.16241 186.8
[M]- 354.16351 186.8
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