CID 24802841

Gsk1360707

Structural Information

Molecular Formula
C14H17Cl2NO
SMILES
COC[C@@]12C[C@@]1(CCNC2)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H17Cl2NO/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-11(15)12(16)6-10/h2-3,6,17H,4-5,7-9H2,1H3/t13-,14-/m0/s1
InChIKey
ICXJGCSEMJXNQF-KBPBESRZSA-N
Compound name
(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

21
Patents

285.06873 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.07601 160.1
[M+Na]+ 308.05795 170.0
[M-H]- 284.06145 164.3
[M+NH4]+ 303.10255 175.1
[M+K]+ 324.03189 164.5
[M+H-H2O]+ 268.06599 154.8
[M+HCOO]- 330.06693 167.9
[M+CH3COO]- 344.08258 170.6
[M+Na-2H]- 306.04340 165.7
[M]+ 285.06818 163.1
[M]- 285.06928 163.1
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