CID 56605230

3-(2-chloro-5-(4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl)-4-fluorophenyl)propanoic acid

Structural Information

Molecular Formula
C13H11ClF3N3O3
SMILES
CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)CCC(=O)O)Cl)F
InChI
InChI=1S/C13H11ClF3N3O3/c1-6-18-20(13(23)19(6)12(16)17)10-4-7(2-3-11(21)22)8(14)5-9(10)15/h4-5,12H,2-3H2,1H3,(H,21,22)
InChIKey
ZCGDVMUJVZFINI-UHFFFAOYSA-N
Compound name
3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

26
Patents

349.0441 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.05138 168.4
[M+Na]+ 372.03332 180.8
[M-H]- 348.03682 167.5
[M+NH4]+ 367.07792 180.2
[M+K]+ 388.00726 174.5
[M+H-H2O]+ 332.04136 158.3
[M+HCOO]- 394.04230 179.6
[M+CH3COO]- 408.05795 209.9
[M+Na-2H]- 370.01877 165.5
[M]+ 349.04355 170.5
[M]- 349.04465 170.5
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

patents stripe