CID 6428539

2-ethyldibenzothiophene

Structural Information

Molecular Formula
C14H12S
SMILES
CCC1=CC2=C(C=C1)SC3=CC=CC=C32
InChI
InChI=1S/C14H12S/c1-2-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14/h3-9H,2H2,1H3
InChIKey
OIWTUZCEIKRYCP-UHFFFAOYSA-N
Compound name
2-ethyldibenzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

212.06598 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07326 143.2
[M+Na]+ 235.05520 155.0
[M-H]- 211.05870 149.9
[M+NH4]+ 230.09980 167.3
[M+K]+ 251.02914 149.8
[M+H-H2O]+ 195.06324 138.3
[M+HCOO]- 257.06418 163.3
[M+CH3COO]- 271.07983 158.0
[M+Na-2H]- 233.04065 149.0
[M]+ 212.06543 148.2
[M]- 212.06653 148.2
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