CID 3039008

42055-00-5

Structural Information

Molecular Formula
C17H28BrNO
SMILES
CCN(CCCCCBr)CCOC1=C(C=CC=C1C)C
InChI
InChI=1S/C17H28BrNO/c1-4-19(12-7-5-6-11-18)13-14-20-17-15(2)9-8-10-16(17)3/h8-10H,4-7,11-14H2,1-3H3
InChIKey
ZGPVUNVGMQERQL-UHFFFAOYSA-N
Compound name
5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.13544 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.14272 178.1
[M+Na]+ 364.12466 186.3
[M-H]- 340.12816 184.5
[M+NH4]+ 359.16926 196.1
[M+K]+ 380.09860 174.9
[M+H-H2O]+ 324.13270 175.9
[M+HCOO]- 386.13364 198.9
[M+CH3COO]- 400.14929 216.2
[M+Na-2H]- 362.11011 180.9
[M]+ 341.13489 201.6
[M]- 341.13599 201.6
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.