CID 165657812

2-(1,1-difluoroethyl)-4-ethynyl-1,3-thiazole

Structural Information

Molecular Formula
C7H5F2NS
SMILES
CC(C1=NC(=CS1)C#C)(F)F
InChI
InChI=1S/C7H5F2NS/c1-3-5-4-11-6(10-5)7(2,8)9/h1,4H,2H3
InChIKey
WBYMQKUKCLCVEF-UHFFFAOYSA-N
Compound name
2-(1,1-difluoroethyl)-4-ethynyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.01108 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.01836 133.5
[M+Na]+ 196.00030 145.7
[M-H]- 172.00380 133.1
[M+NH4]+ 191.04490 152.8
[M+K]+ 211.97424 142.5
[M+H-H2O]+ 156.00834 120.5
[M+HCOO]- 218.00928 144.3
[M+CH3COO]- 232.02493 185.8
[M+Na-2H]- 193.98575 134.9
[M]+ 173.01053 127.9
[M]- 173.01163 127.9
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.