CID 13398696

5-(trifluoromethyl)thiophene-3-carbonitrile

Structural Information

Molecular Formula
C6H2F3NS
SMILES
C1=C(SC=C1C#N)C(F)(F)F
InChI
InChI=1S/C6H2F3NS/c7-6(8,9)5-1-4(2-10)3-11-5/h1,3H
InChIKey
OHMBUMZOVOFRPL-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)thiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

176.98601 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.99329 131.9
[M+Na]+ 199.97523 144.1
[M-H]- 175.97873 132.9
[M+NH4]+ 195.01983 152.5
[M+K]+ 215.94917 141.4
[M+H-H2O]+ 159.98327 118.5
[M+HCOO]- 221.98421 145.3
[M+CH3COO]- 235.99986 189.3
[M+Na-2H]- 197.96068 134.2
[M]+ 176.98546 125.4
[M]- 176.98656 125.4
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

patents stripe