CID 3157959

Bas 09091742

Structural Information

Molecular Formula
C18H20FN5OS3
SMILES
CCN1C(=NN=C1SCC(=O)NC2=NC(=CS2)C)CSCC3=CC=C(C=C3)F
InChI
InChI=1S/C18H20FN5OS3/c1-3-24-15(10-26-9-13-4-6-14(19)7-5-13)22-23-18(24)28-11-16(25)21-17-20-12(2)8-27-17/h4-8H,3,9-11H2,1-2H3,(H,20,21,25)
InChIKey
FFLRENZDCDLPJZ-UHFFFAOYSA-N
Compound name
2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.0814 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.08868 191.5
[M+Na]+ 460.07062 203.3
[M-H]- 436.07412 196.1
[M+NH4]+ 455.11522 201.4
[M+K]+ 476.04456 194.2
[M+H-H2O]+ 420.07866 183.9
[M+HCOO]- 482.07960 198.2
[M+CH3COO]- 496.09525 200.4
[M+Na-2H]- 458.05607 187.1
[M]+ 437.08085 197.7
[M]- 437.08195 197.7
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.