CID 50896622

1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H10F3N3O3
SMILES
CN(C)C(=O)CN1C(=CC(=N1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H10F3N3O3/c1-14(2)7(16)4-15-5(8(17)18)3-6(13-15)9(10,11)12/h3H,4H2,1-2H3,(H,17,18)
InChIKey
AQLXGWRXASLIQL-UHFFFAOYSA-N
Compound name
2-[2-(dimethylamino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

265.0674 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.07468 151.8
[M+Na]+ 288.05662 160.2
[M-H]- 264.06012 149.7
[M+NH4]+ 283.10122 167.3
[M+K]+ 304.03056 159.4
[M+H-H2O]+ 248.06466 142.6
[M+HCOO]- 310.06560 168.9
[M+CH3COO]- 324.08125 198.2
[M+Na-2H]- 286.04207 152.6
[M]+ 265.06685 150.2
[M]- 265.06795 150.2
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

patents stripe