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

literature stripe

Patent stripe

patents stripe