CID 43512150

N-cyclopropyl-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

Structural Information

Molecular Formula
C15H21NO
SMILES
CC1=CC2=C(C=C1C)OCCCC2NC3CC3
InChI
InChI=1S/C15H21NO/c1-10-8-13-14(16-12-5-6-12)4-3-7-17-15(13)9-11(10)2/h8-9,12,14,16H,3-7H2,1-2H3
InChIKey
ORVVMJGKUGZUAA-UHFFFAOYSA-N
Compound name
N-cyclopropyl-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

231.16231 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.169586 144.7
[M+Na]+ 254.151528 150.9
[M-H]- 230.155034 154.2
[M+NH4]+ 249.196133 157.0
[M+K]+ 270.125468 152.7
[M+H-H2O]+ 214.159570 139.0
[M+HCOO]- 276.160511 164.3
[M+CH3COO]- 290.176161 156.5
[M+Na-2H]- 252.136976 150.6
[M]+ 231.16176142 143.3
[M]- 231.16285858 143.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.