CID 71748804

182676-90-0

Structural Information

Molecular Formula
C13H21NO4
SMILES
CC(C)(C)NCC(C1=CC(=C(C(=C1)O)O)CO)O
InChI
InChI=1S/C13H21NO4/c1-13(2,3)14-6-11(17)8-4-9(7-15)12(18)10(16)5-8/h4-5,11,14-18H,6-7H2,1-3H3
InChIKey
CXAKAZXGEIIFTO-UHFFFAOYSA-N
Compound name
5-[2-(tert-butylamino)-1-hydroxyethyl]-3-(hydroxymethyl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

255.14706 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.15434 159.9
[M+Na]+ 278.13628 165.6
[M-H]- 254.13978 158.5
[M+NH4]+ 273.18088 174.5
[M+K]+ 294.11022 162.7
[M+H-H2O]+ 238.14432 154.7
[M+HCOO]- 300.14526 176.3
[M+CH3COO]- 314.16091 191.2
[M+Na-2H]- 276.12173 161.8
[M]+ 255.14651 158.7
[M]- 255.14761 158.7
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

patents stripe