CID 19616688

1092840-98-6

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	338.142316	175.6
[M+Na]+	360.124258	184.3
[M-H]-	336.127764	176.4
[M+NH4]+	355.168863	185.3
[M+K]+	376.098198	179.5
[M+H-H2O]+	320.132300	163.9
[M+HCOO]-	382.133241	188.0
[M+CH3COO]-	396.148891	209.3
[M+Na-2H]-	358.109706	170.4
[M]+	337.13449142	173.0
[M]-	337.13558858	173.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.