CID 168028

5-(2-aminobutyl)-2-methylphenol

Structural Information

Molecular Formula
C11H17NO
SMILES
CCC(CC1=CC(=C(C=C1)C)O)N
InChI
InChI=1S/C11H17NO/c1-3-10(12)6-9-5-4-8(2)11(13)7-9/h4-5,7,10,13H,3,6,12H2,1-2H3
InChIKey
ZPDWHORJHVKVPL-UHFFFAOYSA-N
Compound name
5-(2-aminobutyl)-2-methylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

32
Patents

179.13101 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.13829 140.9
[M+Na]+ 202.12023 152.3
[M+NH4]+ 197.16483 149.1
[M+K]+ 218.09417 146.4
[M-H]- 178.12373 143.2
[M+Na-2H]- 200.10568 146.5
[M]+ 179.13046 143.1
[M]- 179.13156 143.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe