CID 13415616

97511-04-1

Structural Information

Molecular Formula
C12H7BrS
SMILES
C1=CC=C2C(=C1)C3=C(S2)C=C(C=C3)Br
InChI
InChI=1S/C12H7BrS/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H
InChIKey
FDPBPKDNWCZVQR-UHFFFAOYSA-N
Compound name
3-bromodibenzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

868
Patents

261.9452 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.95248 142.2
[M+Na]+ 284.93442 158.1
[M-H]- 260.93792 151.8
[M+NH4]+ 279.97902 167.9
[M+K]+ 300.90836 145.8
[M+H-H2O]+ 244.94246 144.4
[M+HCOO]- 306.94340 161.0
[M+CH3COO]- 320.95905 159.3
[M+Na-2H]- 282.91987 150.5
[M]+ 261.94465 165.0
[M]- 261.94575 165.0
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