CID 135507166

326004-19-7

Structural Information

Molecular Formula
C13H12F2N4O3S
SMILES
CC1=NN=C(NC1=O)SCC(=O)NC2=CC=C(C=C2)OC(F)F
InChI
InChI=1S/C13H12F2N4O3S/c1-7-11(21)17-13(19-18-7)23-6-10(20)16-8-2-4-9(5-3-8)22-12(14)15/h2-5,12H,6H2,1H3,(H,16,20)(H,17,19,21)
InChIKey
GYOCFGSLRWXKMO-UHFFFAOYSA-N
Compound name
N-[4-(difluoromethoxy)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.0598 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.06708 171.4
[M+Na]+ 365.04902 179.8
[M-H]- 341.05252 170.7
[M+NH4]+ 360.09362 180.1
[M+K]+ 381.02296 173.8
[M+H-H2O]+ 325.05706 160.4
[M+HCOO]- 387.05800 183.4
[M+CH3COO]- 401.07365 208.0
[M+Na-2H]- 363.03447 172.2
[M]+ 342.05925 171.9
[M]- 342.06035 171.9
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.