CID 67257470

1310427-77-0

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

53
Patents

215.96083 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.968106 133.9
[M+Na]+ 238.950048 146.5
[M-H]- 214.953554 141.5
[M+NH4]+ 233.994653 159.9
[M+K]+ 254.923988 135.6
[M+H-H2O]+ 198.958090 135.9
[M+HCOO]- 260.959031 149.8
[M+CH3COO]- 274.974681 150.0
[M+Na-2H]- 236.935496 139.2
[M]+ 215.96028142 152.0
[M]- 215.96137858 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