CID 16076790

N-[2-(3-fluorophenyl)ethyl]-n'-[(1r,2r,3r,5s)-2,6,6-trimethylnorpinan-3-yl]ethane-1,2-diamine

Structural Information

Molecular Formula
C20H31FN2
SMILES
C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@H]1NCCNCCC3=CC(=CC=C3)F
InChI
InChI=1S/C20H31FN2/c1-14-18-12-16(20(18,2)3)13-19(14)23-10-9-22-8-7-15-5-4-6-17(21)11-15/h4-6,11,14,16,18-19,22-23H,7-10,12-13H2,1-3H3/t14-,16+,18-,19-/m1/s1
InChIKey
ROJQICAEPBFWMO-IWKCEXAMSA-N
Compound name
N-[2-(3-fluorophenyl)ethyl]-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.24713 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.25441 191.2
[M+Na]+ 341.23635 194.0
[M-H]- 317.23985 191.0
[M+NH4]+ 336.28095 205.1
[M+K]+ 357.21029 192.2
[M+H-H2O]+ 301.24439 178.4
[M+HCOO]- 363.24533 203.0
[M+CH3COO]- 377.26098 223.2
[M+Na-2H]- 339.22180 195.8
[M]+ 318.24658 200.6
[M]- 318.24768 200.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.