CID 3076384

N-ethyl-2-(2-imino-6-trifluoromethoxy-3-benzothiazolinyl)ethanesulphonamide hydrochloride

Structural Information

Molecular Formula
C12H14F3N3O3S2
SMILES
CCC1=C2C(=CC(=C1)OC(F)(F)F)SC(=N)N2CCS(=O)(=O)N
InChI
InChI=1S/C12H14F3N3O3S2/c1-2-7-5-8(21-12(13,14)15)6-9-10(7)18(11(16)22-9)3-4-23(17,19)20/h5-6,16H,2-4H2,1H3,(H2,17,19,20)
InChIKey
VUPYTYGVKXJHQU-UHFFFAOYSA-N
Compound name
2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.04288 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.05016 175.9
[M+Na]+ 392.03210 186.7
[M-H]- 368.03560 175.1
[M+NH4]+ 387.07670 190.0
[M+K]+ 408.00604 179.9
[M+H-H2O]+ 352.04014 167.6
[M+HCOO]- 414.04108 185.3
[M+CH3COO]- 428.05673 214.3
[M+Na-2H]- 390.01755 178.1
[M]+ 369.04233 178.2
[M]- 369.04343 178.2
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

No patent data available for this compound.