CID 41734

56071-35-3

Structural Information

Molecular Formula
C20H25NO
SMILES
CC1=CC=C(C=C1)CCNC2CCCOC3=C2C=C(C=C3)C
InChI
InChI=1S/C20H25NO/c1-15-5-8-17(9-6-15)11-12-21-19-4-3-13-22-20-10-7-16(2)14-18(19)20/h5-10,14,19,21H,3-4,11-13H2,1-2H3
InChIKey
CZPQPODTBLXEEK-UHFFFAOYSA-N
Compound name
7-methyl-N-[2-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1936 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.200876 171.0
[M+Na]+ 318.182818 175.2
[M-H]- 294.186324 179.5
[M+NH4]+ 313.227423 185.1
[M+K]+ 334.156758 175.8
[M+H-H2O]+ 278.190860 164.5
[M+HCOO]- 340.191801 190.1
[M+CH3COO]- 354.207451 181.4
[M+Na-2H]- 316.168266 175.5
[M]+ 295.19305142 167.6
[M]- 295.19414858 167.6
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.