CID 15469097

2-bromo-4,5,6,7-tetrahydrobenzo[b]thiophene

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 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

literature stripe

Patent stripe

patents stripe