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
6
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]+ 338.014996 161.9
[M+Na]+ 359.996938 174.4
[M-H]- 336.000444 160.0
[M+NH4]+ 355.041543 173.3
[M+K]+ 375.970878 168.5
[M+H-H2O]+ 320.004980 152.3
[M+HCOO]- 382.005921 172.4
[M+CH3COO]- 396.021571 204.0
[M+Na-2H]- 357.982386 159.7
[M]+ 337.00717142 162.8
[M]- 337.00826858 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.