CID 458353

4-iododibenzothiophene

Structural Information

Molecular Formula
C12H7IS
SMILES
C1=CC=C2C(=C1)C3=C(S2)C(=CC=C3)I
InChI
InChI=1S/C12H7IS/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H
InChIKey
SKILYZCQRUBEIH-UHFFFAOYSA-N
Compound name
4-iododibenzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

234
Patents

309.9313 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.93858 141.1
[M+Na]+ 332.92052 146.3
[M-H]- 308.92402 140.5
[M+NH4]+ 327.96512 160.3
[M+K]+ 348.89446 147.3
[M+H-H2O]+ 292.92856 132.9
[M+HCOO]- 354.92950 156.8
[M+CH3COO]- 368.94515 152.0
[M+Na-2H]- 330.90597 136.5
[M]+ 309.93075 142.6
[M]- 309.93185 142.6
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