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]+ 284.128126 162.7
[M+Na]+ 306.110068 171.7
[M-H]- 282.113574 168.0
[M+NH4]+ 301.154673 178.6
[M+K]+ 322.084008 168.1
[M+H-H2O]+ 266.118110 155.2
[M+HCOO]- 328.119051 183.8
[M+CH3COO]- 342.134701 202.8
[M+Na-2H]- 304.095516 171.3
[M]+ 283.12030142 166.5
[M]- 283.12139858 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.