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]+ 250.216536 164.7
[M+Na]+ 272.198478 168.2
[M-H]- 248.201984 166.0
[M+NH4]+ 267.243083 181.0
[M+K]+ 288.172418 165.1
[M+H-H2O]+ 232.206520 157.9
[M+HCOO]- 294.207461 184.6
[M+CH3COO]- 308.223111 199.6
[M+Na-2H]- 270.183926 165.6
[M]+ 249.20871142 165.0
[M]- 249.20980858 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.