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]+ 329.149576 175.2
[M+Na]+ 351.131518 184.3
[M-H]- 327.135024 180.9
[M+NH4]+ 346.176123 189.3
[M+K]+ 367.105458 181.7
[M+H-H2O]+ 311.139560 167.2
[M+HCOO]- 373.140501 197.0
[M+CH3COO]- 387.156151 216.0
[M+Na-2H]- 349.116966 182.3
[M]+ 328.14175142 180.9
[M]- 328.14284858 180.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe