CID 36983

(1r,3r)-7-fluoro-n-methyl-1-phenyl-3,4-dihydro-1h-isochromen-3-amine

Structural Information

Molecular Formula
C16H16FNO
SMILES
CN[C@H]1CC2=C(C=C(C=C2)F)[C@H](O1)C3=CC=CC=C3
InChI
InChI=1S/C16H16FNO/c1-18-15-9-12-7-8-13(17)10-14(12)16(19-15)11-5-3-2-4-6-11/h2-8,10,15-16,18H,9H2,1H3/t15-,16-/m1/s1
InChIKey
HEXAHJRXDZDVLR-HZPDHXFCSA-N
Compound name
(1R,3R)-7-fluoro-N-methyl-1-phenyl-3,4-dihydro-1H-isochromen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2200
Patents

257.12158 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.128856 157.2
[M+Na]+ 280.110798 164.5
[M-H]- 256.114304 163.9
[M+NH4]+ 275.155403 173.5
[M+K]+ 296.084738 160.8
[M+H-H2O]+ 240.118840 148.4
[M+HCOO]- 302.119781 177.1
[M+CH3COO]- 316.135431 169.0
[M+Na-2H]- 278.096246 163.6
[M]+ 257.12103142 154.3
[M]- 257.12212858 154.3
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

patents stripe