CID 3080031

9h-xanthen-9-one, 2-(((1-(hydroxymethyl)-1-methylethyl)amino)methyl)-, hydrochloride

Structural Information

Molecular Formula
C18H19NO3
SMILES
CC(C)(CO)NCC1=CC2=C(C=C1)OC3=CC=CC=C3C2=O
InChI
InChI=1S/C18H19NO3/c1-18(2,11-20)19-10-12-7-8-16-14(9-12)17(21)13-5-3-4-6-15(13)22-16/h3-9,19-20H,10-11H2,1-2H3
InChIKey
MNXNZOGTBNWART-UHFFFAOYSA-N
Compound name
2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.1365 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.14378 168.0
[M+Na]+ 320.12572 177.2
[M-H]- 296.12922 173.3
[M+NH4]+ 315.17032 183.5
[M+K]+ 336.09966 173.6
[M+H-H2O]+ 280.13376 160.8
[M+HCOO]- 342.13470 188.2
[M+CH3COO]- 356.15035 205.3
[M+Na-2H]- 318.11117 178.1
[M]+ 297.13595 172.3
[M]- 297.13705 172.3
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

No patent data available for this compound.