CID 177222

1,7-dimethyldibenzothiophene

Structural Information

Molecular Formula
C14H12S
SMILES
CC1=CC2=C(C=C1)C3=C(C=CC=C3S2)C
InChI
InChI=1S/C14H12S/c1-9-6-7-11-13(8-9)15-12-5-3-4-10(2)14(11)12/h3-8H,1-2H3
InChIKey
VFQYQNKOTDCRKH-UHFFFAOYSA-N
Compound name
1,7-dimethyldibenzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
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

No literature data available for this compound.

Patent stripe

patents stripe