CID 13642592

17512-59-3

Structural Information

Molecular Formula
C9H6BrFS
SMILES
C1=CC2=C(C=C1F)C(=CS2)CBr
InChI
InChI=1S/C9H6BrFS/c10-4-6-5-12-9-2-1-7(11)3-8(6)9/h1-3,5H,4H2
InChIKey
HYODAXDYNBOLPB-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-5-fluoro-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

243.93576 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.94304 135.8
[M+Na]+ 266.92498 151.7
[M-H]- 242.92848 143.3
[M+NH4]+ 261.96958 161.3
[M+K]+ 282.89892 139.5
[M+H-H2O]+ 226.93302 136.9
[M+HCOO]- 288.93396 154.5
[M+CH3COO]- 302.94961 152.9
[M+Na-2H]- 264.91043 142.2
[M]+ 243.93521 157.6
[M]- 243.93631 157.6
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