CID 2041425

573707-56-9

Structural Information

Molecular Formula
C16H14ClFN6OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)F)Cl)C3=NC=CN=C3
InChI
InChI=1S/C16H14ClFN6OS/c1-2-24-15(13-8-19-5-6-20-13)22-23-16(24)26-9-14(25)21-10-3-4-12(18)11(17)7-10/h3-8H,2,9H2,1H3,(H,21,25)
InChIKey
YNCCDFODGRMQNY-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-fluorophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.06223 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06951 185.5
[M+Na]+ 415.05145 196.4
[M-H]- 391.05495 188.6
[M+NH4]+ 410.09605 193.3
[M+K]+ 431.02539 188.2
[M+H-H2O]+ 375.05949 174.1
[M+HCOO]- 437.06043 194.5
[M+CH3COO]- 451.07608 194.5
[M+Na-2H]- 413.03690 185.1
[M]+ 392.06168 190.1
[M]- 392.06278 190.1
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.