CID 25101

3,4-dihydroxy-alpha-(butylaminomethyl)benzyl alcohol

Structural Information

Molecular Formula
C12H19NO3
SMILES
CCCCNCC(C1=CC(=C(C=C1)O)O)O
InChI
InChI=1S/C12H19NO3/c1-2-3-6-13-8-12(16)9-4-5-10(14)11(15)7-9/h4-5,7,12-16H,2-3,6,8H2,1H3
InChIKey
ZCIITWDRVZDHDR-UHFFFAOYSA-N
Compound name
4-[2-(butylamino)-1-hydroxyethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

225.13649 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.14377 152.3
[M+Na]+ 248.12571 157.6
[M-H]- 224.12921 151.7
[M+NH4]+ 243.17031 168.3
[M+K]+ 264.09965 154.4
[M+H-H2O]+ 208.13375 146.3
[M+HCOO]- 270.13469 171.9
[M+CH3COO]- 284.15034 187.1
[M+Na-2H]- 246.11116 154.9
[M]+ 225.13594 151.3
[M]- 225.13704 151.3
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