CID 3076411

3-(2-acetamidoethyl)-2-imino-6-trifluoromethoxybenzothiazoline hydrochloride

Structural Information

Molecular Formula
C12H12F3N3O2S
SMILES
CC(=O)NCCN1C2=C(C=C(C=C2)OC(F)(F)F)SC1=N
InChI
InChI=1S/C12H12F3N3O2S/c1-7(19)17-4-5-18-9-3-2-8(20-12(13,14)15)6-10(9)21-11(18)16/h2-3,6,16H,4-5H2,1H3,(H,17,19)
InChIKey
IDMDTBVGQJUECE-UHFFFAOYSA-N
Compound name
N-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

319.06024 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06752 164.8
[M+Na]+ 342.04946 175.0
[M-H]- 318.05296 165.1
[M+NH4]+ 337.09406 181.2
[M+K]+ 358.02340 170.0
[M+H-H2O]+ 302.05750 155.8
[M+HCOO]- 364.05844 180.9
[M+CH3COO]- 378.07409 207.7
[M+Na-2H]- 340.03491 167.5
[M]+ 319.05969 166.2
[M]- 319.06079 166.2
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

patents stripe