CID 19616688

1-[4-(difluoromethyl)-6-(1,3-dimethyl-1h-pyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C15H17F2N5O2
SMILES
CC1=NN(C=C1C2=CC(=NC(=N2)N3CCCC3C(=O)O)C(F)F)C
InChI
InChI=1S/C15H17F2N5O2/c1-8-9(7-21(2)20-8)10-6-11(13(16)17)19-15(18-10)22-5-3-4-12(22)14(23)24/h6-7,12-13H,3-5H2,1-2H3,(H,23,24)
InChIKey
MLHYDXSRXJUEOT-UHFFFAOYSA-N
Compound name
1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.13504 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.14232 175.6
[M+Na]+ 360.12426 184.3
[M-H]- 336.12776 176.4
[M+NH4]+ 355.16886 185.3
[M+K]+ 376.09820 179.5
[M+H-H2O]+ 320.13230 163.9
[M+HCOO]- 382.13324 188.0
[M+CH3COO]- 396.14889 209.3
[M+Na-2H]- 358.10971 170.4
[M]+ 337.13449 173.0
[M]- 337.13559 173.0
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.