CID 215138

5-(n-(2-dimethylaminoethyl)anilino)-6,7,8,9-tetrahydro-5h-benzocycloheptene 2hcl hydrate

Structural Information

Molecular Formula
C21H28N2
SMILES
CN(C)CCN(C1CCCCC2=CC=CC=C12)C3=CC=CC=C3
InChI
InChI=1S/C21H28N2/c1-22(2)16-17-23(19-12-4-3-5-13-19)21-15-9-7-11-18-10-6-8-14-20(18)21/h3-6,8,10,12-14,21H,7,9,11,15-17H2,1-2H3
InChIKey
DPGUNWXSHCHWMF-UHFFFAOYSA-N
Compound name
N,N-dimethyl-N'-phenyl-N'-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.22525 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.23253 175.1
[M+Na]+ 331.21447 176.5
[M-H]- 307.21797 184.5
[M+NH4]+ 326.25907 190.0
[M+K]+ 347.18841 177.9
[M+H-H2O]+ 291.22251 167.4
[M+HCOO]- 353.22345 196.3
[M+CH3COO]- 367.23910 184.8
[M+Na-2H]- 329.19992 178.7
[M]+ 308.22470 170.9
[M]- 308.22580 170.9
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.