CID 67119353

885682-30-4

Structural Information

Molecular Formula
C7H6BrNS
SMILES
CC1=C(SC(=C1)CC#N)Br
InChI
InChI=1S/C7H6BrNS/c1-5-4-6(2-3-9)10-7(5)8/h4H,2H2,1H3
InChIKey
MKYMTXRWZRIFPQ-UHFFFAOYSA-N
Compound name
2-(5-bromo-4-methylthiophen-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

214.94043 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.947706 132.5
[M+Na]+ 237.929648 148.9
[M-H]- 213.933154 138.9
[M+NH4]+ 232.974253 155.5
[M+K]+ 253.903588 137.3
[M+H-H2O]+ 197.937690 126.9
[M+HCOO]- 259.938631 150.2
[M+CH3COO]- 273.954281 195.0
[M+Na-2H]- 235.915096 136.7
[M]+ 214.93988142 147.3
[M]- 214.94097858 147.3
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