CID 39348

5h-benzocycloheptene-2-methanol, 6,7,8,9-tetrahydro-alpha-(((phenylmethyl)amino)methyl)-, dihydrochloride

Structural Information

Molecular Formula
C20H25NO
SMILES
C1CCC2=C(CC1)C=C(C=C2)C(CNCC3=CC=CC=C3)O
InChI
InChI=1S/C20H25NO/c22-20(15-21-14-16-7-3-1-4-8-16)19-12-11-17-9-5-2-6-10-18(17)13-19/h1,3-4,7-8,11-13,20-22H,2,5-6,9-10,14-15H2
InChIKey
QNOKEGPTHUCTFS-UHFFFAOYSA-N
Compound name
2-(benzylamino)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1936 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.20088 170.2
[M+Na]+ 318.18282 171.8
[M-H]- 294.18632 176.0
[M+NH4]+ 313.22742 184.0
[M+K]+ 334.15676 171.1
[M+H-H2O]+ 278.19086 163.9
[M+HCOO]- 340.19180 187.8
[M+CH3COO]- 354.20745 179.0
[M+Na-2H]- 316.16827 173.9
[M]+ 295.19305 163.1
[M]- 295.19415 163.1
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.