CID 333459

Nsc334352

Structural Information

Molecular Formula
C18H20N2O3S
SMILES
CN(C)CCNC1=C2C(=C(C=C1)CO)SC3=C(C2=O)C=C(C=C3)O
InChI
InChI=1S/C18H20N2O3S/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
YDQFGJFCLNZQJY-UHFFFAOYSA-N
Compound name
1-[2-(dimethylamino)ethylamino]-7-hydroxy-4-(hydroxymethyl)thioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

344.11948 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.12676 175.1
[M+Na]+ 367.10870 183.9
[M-H]- 343.11220 179.7
[M+NH4]+ 362.15330 190.3
[M+K]+ 383.08264 178.7
[M+H-H2O]+ 327.11674 167.9
[M+HCOO]- 389.11768 192.4
[M+CH3COO]- 403.13333 217.0
[M+Na-2H]- 365.09415 180.1
[M]+ 344.11893 181.2
[M]- 344.12003 181.2
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.