CID 3064823

Brn 5541694

Structural Information

Molecular Formula
C18H27NO2
SMILES
CC(C)(C)NCC(COC1=CC=C(C=C1)C2=CCCC2)O
InChI
InChI=1S/C18H27NO2/c1-18(2,3)19-12-16(20)13-21-17-10-8-15(9-11-17)14-6-4-5-7-14/h6,8-11,16,19-20H,4-5,7,12-13H2,1-3H3
InChIKey
ZTBUSAROFWDIOQ-UHFFFAOYSA-N
Compound name
1-(tert-butylamino)-3-[4-(cyclopenten-1-yl)phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.2042 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.21148 172.3
[M+Na]+ 312.19342 175.7
[M-H]- 288.19692 176.8
[M+NH4]+ 307.23802 188.5
[M+K]+ 328.16736 172.4
[M+H-H2O]+ 272.20146 165.3
[M+HCOO]- 334.20240 192.0
[M+CH3COO]- 348.21805 202.4
[M+Na-2H]- 310.17887 173.7
[M]+ 289.20365 171.6
[M]- 289.20475 171.6
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.