CID 4969

Protokylol

Structural Information

Molecular Formula
C18H21NO5
SMILES
CC(CC1=CC2=C(C=C1)OCO2)NCC(C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3
InChIKey
LUMAEVHDZXIGEP-UHFFFAOYSA-N
Compound name
4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

2598
Patents

331.14197 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14925 178.2
[M+Na]+ 354.13119 188.1
[M+NH4]+ 349.17579 184.1
[M+K]+ 370.10513 186.2
[M-H]- 330.13469 182.8
[M+Na-2H]- 352.11664 180.6
[M]+ 331.14142 180.7
[M]- 331.14252 180.7
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