CID 3087853

St 590

Structural Information

Molecular Formula
C21H24F3NO3
SMILES
COC1=C(C=C2CC(CCC2=C1)NCC(C3=CC=C(C=C3)C(F)(F)F)O)OC
InChI
InChI=1S/C21H24F3NO3/c1-27-19-10-14-5-8-17(9-15(14)11-20(19)28-2)25-12-18(26)13-3-6-16(7-4-13)21(22,23)24/h3-4,6-7,10-11,17-18,25-26H,5,8-9,12H2,1-2H3
InChIKey
XAYUYKOPUHCPBY-UHFFFAOYSA-N
Compound name
2-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.17084 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.17812 192.8
[M+Na]+ 418.16006 198.0
[M-H]- 394.16356 194.3
[M+NH4]+ 413.20466 203.9
[M+K]+ 434.13400 193.1
[M+H-H2O]+ 378.16810 181.9
[M+HCOO]- 440.16904 205.7
[M+CH3COO]- 454.18469 223.4
[M+Na-2H]- 416.14551 193.4
[M]+ 395.17029 189.0
[M]- 395.17139 189.0
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.