CID 69831

2-bromo-5-methylthiophene

Structural Information

Molecular Formula
C5H5BrS
SMILES
CC1=CC=C(S1)Br
InChI
InChI=1S/C5H5BrS/c1-4-2-3-5(6)7-4/h2-3H,1H3
InChIKey
ACDLOOGOFKSUPO-UHFFFAOYSA-N
Compound name
2-bromo-5-methylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1358
Patents

175.92953 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.93681 121.1
[M+Na]+ 198.91875 135.5
[M-H]- 174.92225 128.7
[M+NH4]+ 193.96335 147.8
[M+K]+ 214.89269 125.0
[M+H-H2O]+ 158.92679 122.9
[M+HCOO]- 220.92773 140.4
[M+CH3COO]- 234.94338 175.7
[M+Na-2H]- 196.90420 126.8
[M]+ 175.92898 141.6
[M]- 175.93008 141.6
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