CID 337396

86455-98-3

Structural Information

Molecular Formula
C18H20N2O4
SMILES
CN(C)CCNC1=C2C(=C(C=C1)CO)OC3=C(C2=O)C=C(C=C3)O
InChI
InChI=1S/C18H20N2O4/c1-20(2)8-7-19-14-5-3-11(10-21)18-16(14)17(23)13-9-12(22)4-6-15(13)24-18/h3-6,9,19,21-22H,7-8,10H2,1-2H3
InChIKey
BOTXZPXSICDQHE-UHFFFAOYSA-N
Compound name
1-[2-(dimethylamino)ethylamino]-7-hydroxy-4-(hydroxymethyl)xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

328.1423 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14958 175.2
[M+Na]+ 351.13152 184.3
[M-H]- 327.13502 180.9
[M+NH4]+ 346.17612 189.3
[M+K]+ 367.10546 181.7
[M+H-H2O]+ 311.13956 167.2
[M+HCOO]- 373.14050 197.0
[M+CH3COO]- 387.15615 216.0
[M+Na-2H]- 349.11697 182.3
[M]+ 328.14175 180.9
[M]- 328.14285 181.0
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.