CID 3080027

(+-)-2-(((2-hydroxypropyl)amino)methyl)-9h-xanthen-9-one hydrochloride

Structural Information

Molecular Formula
C17H17NO3
SMILES
CC(CNCC1=CC2=C(C=C1)OC3=CC=CC=C3C2=O)O
InChI
InChI=1S/C17H17NO3/c1-11(19)9-18-10-12-6-7-16-14(8-12)17(20)13-4-2-3-5-15(13)21-16/h2-8,11,18-19H,9-10H2,1H3
InChIKey
RNIMOMXWBHBNBZ-UHFFFAOYSA-N
Compound name
2-[(2-hydroxypropylamino)methyl]xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.12085 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12813 162.7
[M+Na]+ 306.11007 171.7
[M-H]- 282.11357 168.0
[M+NH4]+ 301.15467 178.6
[M+K]+ 322.08401 168.1
[M+H-H2O]+ 266.11811 155.2
[M+HCOO]- 328.11905 183.8
[M+CH3COO]- 342.13470 202.8
[M+Na-2H]- 304.09552 171.3
[M]+ 283.12030 166.5
[M]- 283.12140 166.5
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.