CID 3064071

O-(2-((1-methylhexyl)amino)propyl)phenol hydrochloride

Structural Information

Molecular Formula
C16H27NO
SMILES
CCCCCC(C)NC(C)CC1=CC=CC=C1O
InChI
InChI=1S/C16H27NO/c1-4-5-6-9-13(2)17-14(3)12-15-10-7-8-11-16(15)18/h7-8,10-11,13-14,17-18H,4-6,9,12H2,1-3H3
InChIKey
BRNSYXAUXVHDDK-UHFFFAOYSA-N
Compound name
2-[2-(heptan-2-ylamino)propyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.20926 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.21654 164.7
[M+Na]+ 272.19848 168.2
[M-H]- 248.20198 166.0
[M+NH4]+ 267.24308 181.0
[M+K]+ 288.17242 165.1
[M+H-H2O]+ 232.20652 157.9
[M+HCOO]- 294.20746 184.6
[M+CH3COO]- 308.22311 199.6
[M+Na-2H]- 270.18393 165.6
[M]+ 249.20871 165.0
[M]- 249.20981 165.0
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.