CID 67257470

3-bromo-4,5,6,7-tetrahydro-1-benzothiophene

Structural Information

Molecular Formula
C8H9BrS
SMILES
C1CCC2=C(C1)C(=CS2)Br
InChI
InChI=1S/C8H9BrS/c9-7-5-10-8-4-2-1-3-6(7)8/h5H,1-4H2
InChIKey
TVYQEDUVSABWTO-UHFFFAOYSA-N
Compound name
3-bromo-4,5,6,7-tetrahydro-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

215.96083 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.96811 133.9
[M+Na]+ 238.95005 146.5
[M-H]- 214.95355 141.5
[M+NH4]+ 233.99465 159.9
[M+K]+ 254.92399 135.6
[M+H-H2O]+ 198.95809 135.9
[M+HCOO]- 260.95903 149.8
[M+CH3COO]- 274.97468 150.0
[M+Na-2H]- 236.93550 139.2
[M]+ 215.96028 152.0
[M]- 215.96138 152.0
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