CID 13814717

2-bromo-4-methylthiophene

Structural Information

Molecular Formula
C5H5BrS
SMILES
CC1=CSC(=C1)Br
InChI
InChI=1S/C5H5BrS/c1-4-2-5(6)7-3-4/h2-3H,1H3
InChIKey
WQCPSNAAWLHQAE-UHFFFAOYSA-N
Compound name
2-bromo-4-methylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

152
Patents

175.92953 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.936806 121.1
[M+Na]+ 198.918748 135.5
[M-H]- 174.922254 128.7
[M+NH4]+ 193.963353 147.8
[M+K]+ 214.892688 125.0
[M+H-H2O]+ 158.926790 122.9
[M+HCOO]- 220.927731 140.4
[M+CH3COO]- 234.943381 175.7
[M+Na-2H]- 196.904196 126.8
[M]+ 175.92898142 141.6
[M]- 175.93007858 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

No literature data available for this compound.

Patent stripe

patents stripe