CID 515175

Ethanone, 1-(2-thianthrenyl)-

Structural Information

Molecular Formula
C14H10OS2
SMILES
CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3S2
InChI
InChI=1S/C14H10OS2/c1-9(15)10-6-7-13-14(8-10)17-12-5-3-2-4-11(12)16-13/h2-8H,1H3
InChIKey
XLKTXBRNWCHYAS-UHFFFAOYSA-N
Compound name
1-thianthren-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

258.0173 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.02458 149.1
[M+Na]+ 281.00652 158.1
[M-H]- 257.01002 154.1
[M+NH4]+ 276.05112 168.8
[M+K]+ 296.98046 152.6
[M+H-H2O]+ 241.01456 143.6
[M+HCOO]- 303.01550 159.2
[M+CH3COO]- 317.03115 161.2
[M+Na-2H]- 278.99197 153.8
[M]+ 258.01675 151.4
[M]- 258.01785 151.4
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