CID 393322

Nsc694987

Structural Information

Molecular Formula
C19H20N2OS2
SMILES
CN1C2=CC=CC=C2C=C1C(C3(SCCCS3)C4=CN=CC=C4)O
InChI
InChI=1S/C19H20N2OS2/c1-21-16-8-3-2-6-14(16)12-17(21)18(22)19(23-10-5-11-24-19)15-7-4-9-20-13-15/h2-4,6-9,12-13,18,22H,5,10-11H2,1H3
InChIKey
HSJHPWVNBPKEQJ-UHFFFAOYSA-N
Compound name
(1-methylindol-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

356.1017 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10898 177.8
[M+Na]+ 379.09092 186.3
[M-H]- 355.09442 184.0
[M+NH4]+ 374.13552 192.9
[M+K]+ 395.06486 179.4
[M+H-H2O]+ 339.09896 170.6
[M+HCOO]- 401.09990 185.3
[M+CH3COO]- 415.11555 187.4
[M+Na-2H]- 377.07637 179.0
[M]+ 356.10115 178.1
[M]- 356.10225 178.1
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.