CID 70702407

380885-65-4

Structural Information

Molecular Formula
C11H7ClF3N3O4
SMILES
C1=C(C(=CC(=C1N2C(=O)N(C(=N2)CO)C(F)F)F)Cl)C(=O)O
InChI
InChI=1S/C11H7ClF3N3O4/c12-5-2-6(13)7(1-4(5)9(20)21)18-11(22)17(10(14)15)8(3-19)16-18/h1-2,10,19H,3H2,(H,20,21)
InChIKey
VNDUDBXFQYEUTI-UHFFFAOYSA-N
Compound name
2-chloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

337.00772 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.01500 161.9
[M+Na]+ 359.99694 174.4
[M-H]- 336.00044 160.0
[M+NH4]+ 355.04154 173.3
[M+K]+ 375.97088 168.5
[M+H-H2O]+ 320.00498 152.3
[M+HCOO]- 382.00592 172.4
[M+CH3COO]- 396.02157 204.0
[M+Na-2H]- 357.98239 159.7
[M]+ 337.00717 162.8
[M]- 337.00827 162.8
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.