CID 15469097

111873-07-5

Structural Information

Molecular Formula
C8H9BrS
SMILES
C1CCC2=C(C1)C=C(S2)Br
InChI
InChI=1S/C8H9BrS/c9-8-5-6-3-1-2-4-7(6)10-8/h5H,1-4H2
InChIKey
CJRRLCPMBQMCRO-UHFFFAOYSA-N
Compound name
2-bromo-4,5,6,7-tetrahydro-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

215.96083 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.96811 129.5
[M+Na]+ 238.95005 132.2
[M+NH4]+ 233.99465 136.9
[M+K]+ 254.92399 131.3
[M-H]- 214.95355 131.3
[M+Na-2H]- 236.93550 132.5
[M]+ 215.96028 129.6
[M]- 215.96138 129.6
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