CID 3076399

2-imino-3-methyl-6-trifluoromethoxybenzothiazoline

Structural Information

Molecular Formula
C9H7F3N2OS
SMILES
CN1C2=C(C=C(C=C2)OC(F)(F)F)SC1=N
InChI
InChI=1S/C9H7F3N2OS/c1-14-6-3-2-5(15-9(10,11)12)4-7(6)16-8(14)13/h2-4,13H,1H3
InChIKey
INECLHFXZHBSIL-UHFFFAOYSA-N
Compound name
3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
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 145.0
[M+Na]+ 271.01234 157.9
[M-H]- 247.01584 146.0
[M+NH4]+ 266.05694 165.1
[M+K]+ 286.98628 153.2
[M+H-H2O]+ 231.02038 137.1
[M+HCOO]- 293.02132 161.9
[M+CH3COO]- 307.03697 192.2
[M+Na-2H]- 268.99779 149.3
[M]+ 248.02257 146.3
[M]- 248.02367 146.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe