CID 30364

4-methyldibenzothiophene

Structural Information

Molecular Formula
C13H10S
SMILES
CC1=C2C(=CC=C1)C3=CC=CC=C3S2
InChI
InChI=1S/C13H10S/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3
InChIKey
NICUQYHIOMMFGV-UHFFFAOYSA-N
Compound name
4-methyldibenzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2519
Patents

198.05032 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05760 138.5
[M+Na]+ 221.03954 150.8
[M-H]- 197.04304 145.4
[M+NH4]+ 216.08414 163.2
[M+K]+ 237.01348 145.8
[M+H-H2O]+ 181.04758 133.8
[M+HCOO]- 243.04852 158.9
[M+CH3COO]- 257.06417 153.8
[M+Na-2H]- 219.02499 144.9
[M]+ 198.04977 143.1
[M]- 198.05087 143.1
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