CID 23845

3,4-dihydroxy-alpha-((propylamino)methyl)benzyl alcohol

Structural Information

Molecular Formula
C11H17NO3
SMILES
CCCNCC(C1=CC(=C(C=C1)O)O)O
InChI
InChI=1S/C11H17NO3/c1-2-5-12-7-11(15)8-3-4-9(13)10(14)6-8/h3-4,6,11-15H,2,5,7H2,1H3
InChIKey
FJPVLTFQDJDLPR-UHFFFAOYSA-N
Compound name
4-[1-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

211.12085 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.12813 147.8
[M+Na]+ 234.11007 153.5
[M-H]- 210.11357 147.4
[M+NH4]+ 229.15467 164.4
[M+K]+ 250.08401 150.6
[M+H-H2O]+ 194.11811 142.0
[M+HCOO]- 256.11905 167.7
[M+CH3COO]- 270.13470 184.1
[M+Na-2H]- 232.09552 150.9
[M]+ 211.12030 146.4
[M]- 211.12140 146.4
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