CID 392518

Nsc693034

Structural Information

Molecular Formula
C18H18N2OS2
SMILES
C1CSC(SC1)(C2=CN=CC=C2)C(C3=CC4=CC=CC=C4N3)O
InChI
InChI=1S/C18H18N2OS2/c21-17(16-11-13-5-1-2-7-15(13)20-16)18(22-9-4-10-23-18)14-6-3-8-19-12-14/h1-3,5-8,11-12,17,20-21H,4,9-10H2
InChIKey
MTRFKEHYLUTZOG-UHFFFAOYSA-N
Compound name
1H-indol-2-yl-(2-pyridin-3-yl-1,3-dithian-2-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.08606 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.09334 172.5
[M+Na]+ 365.07528 180.3
[M-H]- 341.07878 177.3
[M+NH4]+ 360.11988 187.2
[M+K]+ 381.04922 172.8
[M+H-H2O]+ 325.08332 165.8
[M+HCOO]- 387.08426 179.0
[M+CH3COO]- 401.09991 181.7
[M+Na-2H]- 363.06073 174.7
[M]+ 342.08551 170.5
[M]- 342.08661 170.5
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.