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

131
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

No literature data available for this compound.

Patent stripe

patents stripe