CID 3055543

72575-52-1

Structural Information

Molecular Formula
C19H22BrNO
SMILES
CN(C)[C@@H]1CCC2=CC=CC=C2[C@@H](C1)OC3=CC=C(C=C3)Br
InChI
InChI=1S/C19H22BrNO/c1-21(2)16-10-7-14-5-3-4-6-18(14)19(13-16)22-17-11-8-15(20)9-12-17/h3-6,8-9,11-12,16,19H,7,10,13H2,1-2H3/t16-,19-/m1/s1
InChIKey
RGKYYFHAUFBFEN-VQIMIIECSA-N
Compound name
(5R,7R)-5-(4-bromophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

359.08847 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.09575 177.7
[M+Na]+ 382.07769 184.7
[M-H]- 358.08119 188.7
[M+NH4]+ 377.12229 194.4
[M+K]+ 398.05163 178.2
[M+H-H2O]+ 342.08573 177.0
[M+HCOO]- 404.08667 195.8
[M+CH3COO]- 418.10232 189.6
[M+Na-2H]- 380.06314 181.7
[M]+ 359.08792 192.0
[M]- 359.08902 192.0
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

patents stripe