CID 146678182

Dtxsid101021929

Structural Information

Molecular Formula
C13H11ClF3N3O6S
SMILES
CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)CC(C(=O)O)S(=O)(=O)O)Cl)F
InChI
InChI=1S/C13H11ClF3N3O6S/c1-5-18-20(13(23)19(5)12(16)17)9-2-6(7(14)4-8(9)15)3-10(11(21)22)27(24,25)26/h2,4,10,12H,3H2,1H3,(H,21,22)(H,24,25,26)
InChIKey
KTISYCCPFHQUAT-UHFFFAOYSA-N
Compound name
3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]-2-sulfopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

429.00092 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.00820 180.1
[M+Na]+ 451.99014 191.0
[M-H]- 427.99364 178.7
[M+NH4]+ 447.03474 188.0
[M+K]+ 467.96408 185.7
[M+H-H2O]+ 411.99818 171.9
[M+HCOO]- 473.99912 183.3
[M+CH3COO]- 488.01477 217.9
[M+Na-2H]- 449.97559 175.8
[M]+ 429.00037 184.4
[M]- 429.00147 184.4
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

No patent data available for this compound.