CID 125949

773u82 hydrochloride

Structural Information

Molecular Formula
C21H21NO2
SMILES
CC(CO)(CO)NCC1=C2C=CC=C3C2=C(C=C1)C4=CC=CC=C43
InChI
InChI=1S/C21H21NO2/c1-21(12-23,13-24)22-11-14-9-10-19-17-6-3-2-5-16(17)18-8-4-7-15(14)20(18)19/h2-10,22-24H,11-13H2,1H3
InChIKey
YTHQUBIKIOUZBQ-UHFFFAOYSA-N
Compound name
2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

38
Patents

319.15723 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.164506 176.1
[M+Na]+ 342.146448 183.3
[M-H]- 318.149954 179.1
[M+NH4]+ 337.191053 194.2
[M+K]+ 358.120388 176.8
[M+H-H2O]+ 302.154490 169.9
[M+HCOO]- 364.155431 193.4
[M+CH3COO]- 378.171081 186.3
[M+Na-2H]- 340.131896 183.4
[M]+ 319.15668142 178.3
[M]- 319.15777858 178.3
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