CID 129532586

2091602-53-6

Structural Information

Molecular Formula
C6H5BrF2S
SMILES
CC1=C(C=C(S1)C(F)F)Br
InChI
InChI=1S/C6H5BrF2S/c1-3-4(7)2-5(10-3)6(8)9/h2,6H,1H3
InChIKey
ZOARADULWRKUEM-UHFFFAOYSA-N
Compound name
3-bromo-5-(difluoromethyl)-2-methylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.92635 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.93363 132.1
[M+Na]+ 248.91557 146.4
[M-H]- 224.91907 137.2
[M+NH4]+ 243.96017 156.8
[M+K]+ 264.88951 135.1
[M+H-H2O]+ 208.92361 131.9
[M+HCOO]- 270.92455 148.0
[M+CH3COO]- 284.94020 185.3
[M+Na-2H]- 246.90102 134.3
[M]+ 225.92580 150.4
[M]- 225.92690 150.4
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

No patent data available for this compound.