CID 200963

Wv 0052

Structural Information

Molecular Formula
C17H28ClNO2
SMILES
CCN(CCO)CC(C)OC1=C(C=C(C(=C1)C)Cl)C(C)C
InChI
InChI=1S/C17H28ClNO2/c1-6-19(7-8-20)11-14(5)21-17-9-13(4)16(18)10-15(17)12(2)3/h9-10,12,14,20H,6-8,11H2,1-5H3
InChIKey
QMIMRFXGRJMWMH-UHFFFAOYSA-N
Compound name
2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)propyl-ethylamino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.18085 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.18813 176.6
[M+Na]+ 336.17007 182.5
[M-H]- 312.17357 179.8
[M+NH4]+ 331.21467 192.5
[M+K]+ 352.14401 179.2
[M+H-H2O]+ 296.17811 170.7
[M+HCOO]- 358.17905 192.5
[M+CH3COO]- 372.19470 214.1
[M+Na-2H]- 334.15552 174.6
[M]+ 313.18030 183.0
[M]- 313.18140 183.0
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.