CID 6431285

1,3-dimethyldibenzothiophene

Structural Information

Molecular Formula
C14H12S
SMILES
CC1=CC(=C2C3=CC=CC=C3SC2=C1)C
InChI
InChI=1S/C14H12S/c1-9-7-10(2)14-11-5-3-4-6-12(11)15-13(14)8-9/h3-8H,1-2H3
InChIKey
IPMMDFNYBNKMQS-UHFFFAOYSA-N
Compound name
1,3-dimethyldibenzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

212.06598 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.073256 142.9
[M+Na]+ 235.055198 155.6
[M-H]- 211.058704 150.0
[M+NH4]+ 230.099803 167.4
[M+K]+ 251.029138 150.4
[M+H-H2O]+ 195.063240 138.3
[M+HCOO]- 257.064181 163.0
[M+CH3COO]- 271.079831 158.1
[M+Na-2H]- 233.040646 148.1
[M]+ 212.06543142 148.3
[M]- 212.06652858 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