CID 28941925

4-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-amine

Structural Information

Molecular Formula
C9H7F3N2OS
SMILES
C1=CC(=C2C(=C1)SC(=N2)N)OCC(F)(F)F
InChI
InChI=1S/C9H7F3N2OS/c10-9(11,12)4-15-5-2-1-3-6-7(5)14-8(13)16-6/h1-3H,4H2,(H2,13,14)
InChIKey
MWKAAIQKVGOALA-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.02312 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.030396 145.4
[M+Na]+ 271.012338 157.1
[M-H]- 247.015844 145.4
[M+NH4]+ 266.056943 164.9
[M+K]+ 286.986278 152.7
[M+H-H2O]+ 231.020380 137.2
[M+HCOO]- 293.021321 161.6
[M+CH3COO]- 307.036971 191.2
[M+Na-2H]- 268.997786 149.4
[M]+ 248.02257142 146.0
[M]- 248.02366858 146.0
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.