CID 19618541

1006459-10-4

Structural Information

Molecular Formula
C10H9F3N4O2
SMILES
CC1=CC(=NN1CN2C=CC(=N2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C10H9F3N4O2/c1-6-4-8(10(11,12)13)15-17(6)5-16-3-2-7(14-16)9(18)19/h2-4H,5H2,1H3,(H,18,19)
InChIKey
SETJSBDIFLNRJQ-UHFFFAOYSA-N
Compound name
1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.06775 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.07503 153.6
[M+Na]+ 297.05697 165.2
[M-H]- 273.06047 152.0
[M+NH4]+ 292.10157 167.6
[M+K]+ 313.03091 161.5
[M+H-H2O]+ 257.06501 143.2
[M+HCOO]- 319.06595 170.3
[M+CH3COO]- 333.08160 193.9
[M+Na-2H]- 295.04242 154.9
[M]+ 274.06720 153.3
[M]- 274.06830 153.3
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.