CID 137698669

1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,2,2-trifluoroethan-1-one

Structural Information

Molecular Formula
C6H5F3N2OS
SMILES
CC1=C(SC(=N1)N)C(=O)C(F)(F)F
InChI
InChI=1S/C6H5F3N2OS/c1-2-3(13-5(10)11-2)4(12)6(7,8)9/h1H3,(H2,10,11)
InChIKey
BAAXCOUYFDTBRJ-UHFFFAOYSA-N
Compound name
1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.00746 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.01474 136.8
[M+Na]+ 232.99668 147.0
[M-H]- 209.00018 135.7
[M+NH4]+ 228.04128 156.4
[M+K]+ 248.97062 144.1
[M+H-H2O]+ 193.00472 128.8
[M+HCOO]- 255.00566 151.4
[M+CH3COO]- 269.02131 185.1
[M+Na-2H]- 230.98213 136.8
[M]+ 210.00691 134.1
[M]- 210.00801 134.1
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.