CID 146677121

Dtxsid001021457

Structural Information

Molecular Formula
C12H8Cl2F3N3O3
SMILES
C1=C(C(=CC(=C1N2C(=O)N(C=N2)C(F)F)F)Cl)CC(C(=O)O)Cl
InChI
InChI=1S/C12H8Cl2F3N3O3/c13-6-3-8(15)9(2-5(6)1-7(14)10(21)22)20-12(23)19(4-18-20)11(16)17/h2-4,7,11H,1H2,(H,21,22)
InChIKey
BFYWHGADLYLBOI-UHFFFAOYSA-N
Compound name
2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

368.98947 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.99675 165.7
[M+Na]+ 391.97869 177.5
[M-H]- 367.98219 164.1
[M+NH4]+ 387.02329 176.8
[M+K]+ 407.95263 171.0
[M+H-H2O]+ 351.98673 156.1
[M+HCOO]- 413.98767 171.4
[M+CH3COO]- 428.00332 210.7
[M+Na-2H]- 389.96414 162.7
[M]+ 368.98892 167.7
[M]- 368.99002 167.7
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.