CID 487840

3-[(butylamino)methyl]phenol

Structural Information

Molecular Formula
C11H17NO
SMILES
CCCCNCC1=CC(=CC=C1)O
InChI
InChI=1S/C11H17NO/c1-2-3-7-12-9-10-5-4-6-11(13)8-10/h4-6,8,12-13H,2-3,7,9H2,1H3
InChIKey
VGCHIRRBHSWAEM-UHFFFAOYSA-N
Compound name
3-(butylaminomethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

179.13101 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.13829 140.5
[M+Na]+ 202.12023 146.7
[M-H]- 178.12373 142.5
[M+NH4]+ 197.16483 159.8
[M+K]+ 218.09417 143.8
[M+H-H2O]+ 162.12827 134.5
[M+HCOO]- 224.12921 164.1
[M+CH3COO]- 238.14486 182.7
[M+Na-2H]- 200.10568 146.7
[M]+ 179.13046 140.3
[M]- 179.13156 140.3
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