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
5
Annotation Hits

11
References

2771
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 177.5
[M+Na]+ 354.13119 182.2
[M-H]- 330.13469 182.4
[M+NH4]+ 349.17579 188.9
[M+K]+ 370.10513 180.7
[M+H-H2O]+ 314.13923 170.8
[M+HCOO]- 376.14017 193.2
[M+CH3COO]- 390.15582 206.3
[M+Na-2H]- 352.11664 179.4
[M]+ 331.14142 178.4
[M]- 331.14252 178.4
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