CID 326189

Nsc296651

Structural Information

Molecular Formula
C18H20N2O2S
SMILES
CC1=C2C(=C(C=C1)NCCNCCO)C(=O)C3=CC=CC=C3S2
InChI
InChI=1S/C18H20N2O2S/c1-12-6-7-14(20-9-8-19-10-11-21)16-17(22)13-4-2-3-5-15(13)23-18(12)16/h2-7,19-21H,8-11H2,1H3
InChIKey
QDICDDBHUNGLMP-UHFFFAOYSA-N
Compound name
1-[2-(2-hydroxyethylamino)ethylamino]-4-methylthioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.12454 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13182 170.5
[M+Na]+ 351.11376 179.3
[M-H]- 327.11726 174.7
[M+NH4]+ 346.15836 186.4
[M+K]+ 367.08770 172.6
[M+H-H2O]+ 311.12180 163.2
[M+HCOO]- 373.12274 188.9
[M+CH3COO]- 387.13839 212.6
[M+Na-2H]- 349.09921 177.1
[M]+ 328.12399 175.3
[M]- 328.12509 175.3
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

No patent data available for this compound.