CID 15354891

2-bromo-3-butylthiophene

Structural Information

Molecular Formula
C8H11BrS
SMILES
CCCCC1=C(SC=C1)Br
InChI
InChI=1S/C8H11BrS/c1-2-3-4-7-5-6-10-8(7)9/h5-6H,2-4H2,1H3
InChIKey
KNBLITSBUDZSJW-UHFFFAOYSA-N
Compound name
2-bromo-3-butylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

217.97649 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.98377 134.7
[M+Na]+ 240.96571 148.0
[M-H]- 216.96921 141.8
[M+NH4]+ 236.01031 159.9
[M+K]+ 256.93965 136.7
[M+H-H2O]+ 200.97375 135.9
[M+HCOO]- 262.97469 153.1
[M+CH3COO]- 276.99034 184.1
[M+Na-2H]- 238.95116 138.9
[M]+ 217.97594 156.2
[M]- 217.97704 156.2
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