CID 45115620

Ml218

Structural Information

Molecular Formula
C19H26Cl2N2O
SMILES
CC(C)(C)CCN1C[C@@H]2[C@H](C1)C2CNC(=O)C3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15?,16-,17+
InChIKey
GSJIGYLGKSBYBC-ALOPSCKCSA-N
Compound name
3,5-dichloro-N-[[(1S,5R)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

20
Patents

368.1422 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.14948 186.4
[M+Na]+ 391.13142 195.3
[M-H]- 367.13492 191.7
[M+NH4]+ 386.17602 197.3
[M+K]+ 407.10536 187.1
[M+H-H2O]+ 351.13946 180.4
[M+HCOO]- 413.14040 194.9
[M+CH3COO]- 427.15605 220.1
[M+Na-2H]- 389.11687 185.4
[M]+ 368.14165 192.5
[M]- 368.14275 192.5
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