CID 331996

70015-61-1

Structural Information

Molecular Formula
C17H11Cl3N4OS2
SMILES
C1=CC=C(C=C1)C(=O)NC(C(Cl)(Cl)Cl)NC2=NC3=C(S2)C=C(C=C3)SC#N
InChI
InChI=1S/C17H11Cl3N4OS2/c18-17(19,20)15(23-14(25)10-4-2-1-3-5-10)24-16-22-12-7-6-11(26-9-21)8-13(12)27-16/h1-8,15H,(H,22,24)(H,23,25)
InChIKey
PYHXOOBFHHBWLU-UHFFFAOYSA-N
Compound name
[2-[(1-benzamido-2,2,2-trichloroethyl)amino]-1,3-benzothiazol-6-yl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.944 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.95128 212.5
[M+Na]+ 478.93322 223.8
[M-H]- 454.93672 217.0
[M+NH4]+ 473.97782 223.5
[M+K]+ 494.90716 215.1
[M+H-H2O]+ 438.94126 201.8
[M+HCOO]- 500.94220 208.8
[M+CH3COO]- 514.95785 218.7
[M+Na-2H]- 476.91867 212.2
[M]+ 455.94345 213.5
[M]- 455.94455 213.5
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.