CID 150408

1,3-propanediol, 2-methyl-2-((4-pyrenylmethyl)amino)-, hydrochloride

Structural Information

Molecular Formula
C21H21NO2
SMILES
CC(CO)(CO)NCC1=CC2=CC=CC3=C2C4=C(C=CC=C14)C=C3
InChI
InChI=1S/C21H21NO2/c1-21(12-23,13-24)22-11-17-10-16-6-2-4-14-8-9-15-5-3-7-18(17)20(15)19(14)16/h2-10,22-24H,11-13H2,1H3
InChIKey
OSEYMSIUTZBMOP-UHFFFAOYSA-N
Compound name
2-methyl-2-(pyren-4-ylmethylamino)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

319.15723 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.164506 176.8
[M+Na]+ 342.146448 183.8
[M-H]- 318.149954 178.9
[M+NH4]+ 337.191053 193.1
[M+K]+ 358.120388 177.6
[M+H-H2O]+ 302.154490 169.4
[M+HCOO]- 364.155431 193.2
[M+CH3COO]- 378.171081 186.6
[M+Na-2H]- 340.131896 187.0
[M]+ 319.15668142 179.9
[M]- 319.15777858 179.9
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