CID 12659189

3,7-dimethyldibenzothiophene

Structural Information

Molecular Formula
C14H12S
SMILES
CC1=CC2=C(C=C1)C3=C(S2)C=C(C=C3)C
InChI
InChI=1S/C14H12S/c1-9-3-5-11-12-6-4-10(2)8-14(12)15-13(11)7-9/h3-8H,1-2H3
InChIKey
ONJGEBKWOANHSB-UHFFFAOYSA-N
Compound name
3,7-dimethyldibenzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

554
Patents

212.06598 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07326 142.9
[M+Na]+ 235.05520 155.6
[M-H]- 211.05870 150.0
[M+NH4]+ 230.09980 167.4
[M+K]+ 251.02914 150.4
[M+H-H2O]+ 195.06324 138.3
[M+HCOO]- 257.06418 163.0
[M+CH3COO]- 271.07983 158.1
[M+Na-2H]- 233.04065 148.1
[M]+ 212.06543 148.3
[M]- 212.06653 148.3
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