CID 139595082

F8246-dicarboxylic acid

Structural Information

Molecular Formula
C11H5ClF3N3O5
SMILES
C1=C(C(=CC(=C1N2C(=O)N(C(=N2)C(=O)O)C(F)F)F)Cl)C(=O)O
InChI
InChI=1S/C11H5ClF3N3O5/c12-4-2-5(13)6(1-3(4)8(19)20)18-11(23)17(10(14)15)7(16-18)9(21)22/h1-2,10H,(H,19,20)(H,21,22)
InChIKey
GKGIOJSUVPVSSK-UHFFFAOYSA-N
Compound name
1-(5-carboxy-4-chloro-2-fluorophenyl)-4-(difluoromethyl)-5-oxo-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

350.98697 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.99425 161.8
[M+Na]+ 373.97619 174.1
[M-H]- 349.97969 160.3
[M+NH4]+ 369.02079 172.4
[M+K]+ 389.95013 169.0
[M+H-H2O]+ 333.98423 152.5
[M+HCOO]- 395.98517 171.9
[M+CH3COO]- 410.00082 206.5
[M+Na-2H]- 371.96164 158.9
[M]+ 350.98642 163.0
[M]- 350.98752 163.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.