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]+ 249.03040 145.4
[M+Na]+ 271.01234 157.1
[M-H]- 247.01584 145.4
[M+NH4]+ 266.05694 164.9
[M+K]+ 286.98628 152.7
[M+H-H2O]+ 231.02038 137.2
[M+HCOO]- 293.02132 161.6
[M+CH3COO]- 307.03697 191.2
[M+Na-2H]- 268.99779 149.4
[M]+ 248.02257 146.0
[M]- 248.02367 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.