CID 94977

2,3-dibromo-1-benzothiophene

Structural Information

Molecular Formula
C8H4Br2S
SMILES
C1=CC=C2C(=C1)C(=C(S2)Br)Br
InChI
InChI=1S/C8H4Br2S/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4H
InChIKey
TWZSIAFEFBKCNN-UHFFFAOYSA-N
Compound name
2,3-dibromo-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

193
Patents

289.84006 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.84734 128.2
[M+Na]+ 312.82928 143.2
[M-H]- 288.83278 137.3
[M+NH4]+ 307.87388 151.5
[M+K]+ 328.80322 127.8
[M+H-H2O]+ 272.83732 138.4
[M+HCOO]- 334.83826 143.5
[M+CH3COO]- 348.85391 145.0
[M+Na-2H]- 310.81473 136.2
[M]+ 289.83951 165.4
[M]- 289.84061 165.4
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