CID 509420

Schembl7482997

Structural Information

Molecular Formula
C16H11Cl2FN4OS
SMILES
C1=CC(=C(C(=C1)Cl)C(=O)NC2=NN=C(S2)NCC3=CC=C(C=C3)F)Cl
InChI
InChI=1S/C16H11Cl2FN4OS/c17-11-2-1-3-12(18)13(11)14(24)21-16-23-22-15(25-16)20-8-9-4-6-10(19)7-5-9/h1-7H,8H2,(H,20,22)(H,21,23,24)
InChIKey
YYOVHUJAPYFOQU-UHFFFAOYSA-N
Compound name
2,6-dichloro-N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

396.00146 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.00874 184.2
[M+Na]+ 418.99068 194.3
[M-H]- 394.99418 190.4
[M+NH4]+ 414.03528 196.1
[M+K]+ 434.96462 186.0
[M+H-H2O]+ 378.99872 175.2
[M+HCOO]- 440.99966 193.1
[M+CH3COO]- 455.01531 194.0
[M+Na-2H]- 416.97613 183.9
[M]+ 396.00091 188.4
[M]- 396.00201 188.4
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