CID 127024

Dichloropane

Structural Information

Molecular Formula
C15H17Cl2NO2
SMILES
COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C15H17Cl2NO2/c1-20-15(19)14-10(7-9-3-5-13(14)18-9)8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14,18H,3,5,7H2,1H3/t9-,10+,13+,14-/m0/s1
InChIKey
JFUNLJPTPCQLIR-PJQZNRQZSA-N
Compound name
methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

99
Patents

313.06363 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.070906 171.1
[M+Na]+ 336.052848 179.2
[M-H]- 312.056354 173.5
[M+NH4]+ 331.097453 188.7
[M+K]+ 352.026788 172.4
[M+H-H2O]+ 296.060890 165.8
[M+HCOO]- 358.061831 176.8
[M+CH3COO]- 372.077481 181.0
[M+Na-2H]- 334.038296 170.3
[M]+ 313.06308142 171.3
[M]- 313.06417858 171.3
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