CID 122015

Unii-i3ne36r0xj

Structural Information

Molecular Formula
C18H24Cl2N2O
SMILES
CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H24Cl2N2O/c1-21(18(23)13-8-9-14(19)15(20)12-13)16-6-2-3-7-17(16)22-10-4-5-11-22/h8-9,12,16-17H,2-7,10-11H2,1H3/t16-,17-/m1/s1
InChIKey
JUBNVWGVNWIXMB-IAGOWNOFSA-N
Compound name
3,4-dichloro-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

64
Patents

354.12656 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13384 186.4
[M+Na]+ 377.11578 190.5
[M-H]- 353.11928 193.8
[M+NH4]+ 372.16038 200.8
[M+K]+ 393.08972 184.8
[M+H-H2O]+ 337.12382 177.8
[M+HCOO]- 399.12476 194.1
[M+CH3COO]- 413.14041 214.9
[M+Na-2H]- 375.10123 181.9
[M]+ 354.12601 183.7
[M]- 354.12711 183.7
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