CID 1990184

578699-95-3

Structural Information

Molecular Formula
C16H13BrF2N6OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Br)F)F)C3=NC=CN=C3
InChI
InChI=1S/C16H13BrF2N6OS/c1-2-25-15(12-7-20-3-4-21-12)23-24-16(25)27-8-13(26)22-14-10(17)5-9(18)6-11(14)19/h3-7H,2,8H2,1H3,(H,22,26)
InChIKey
GCKOEKYSMPTNIW-UHFFFAOYSA-N
Compound name
N-(2-bromo-4,6-difluorophenyl)-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

454.0023 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.00958 181.6
[M+Na]+ 476.99152 195.6
[M-H]- 452.99502 186.7
[M+NH4]+ 472.03612 190.9
[M+K]+ 492.96546 180.4
[M+H-H2O]+ 436.99956 177.1
[M+HCOO]- 499.00050 192.9
[M+CH3COO]- 513.01615 192.6
[M+Na-2H]- 474.97697 182.8
[M]+ 454.00175 202.3
[M]- 454.00285 202.3
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.