CID 21245495

2-[4-(trifluoromethyl)thiophen-2-yl]acetonitrile

Structural Information

Molecular Formula
C7H4F3NS
SMILES
C1=C(SC=C1C(F)(F)F)CC#N
InChI
InChI=1S/C7H4F3NS/c8-7(9,10)5-3-6(1-2-11)12-4-5/h3-4H,1H2
InChIKey
HFBYPYLJSKHXSN-UHFFFAOYSA-N
Compound name
2-[4-(trifluoromethyl)thiophen-2-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

191.00165 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.00893 135.9
[M+Na]+ 213.99087 147.7
[M-H]- 189.99437 136.8
[M+NH4]+ 209.03547 156.0
[M+K]+ 229.96481 144.7
[M+H-H2O]+ 173.99891 122.3
[M+HCOO]- 235.99985 149.0
[M+CH3COO]- 250.01550 192.0
[M+Na-2H]- 211.97632 137.7
[M]+ 191.00110 129.7
[M]- 191.00220 129.7
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