CID 145875180

2228574-71-6

Structural Information

Molecular Formula

C₁₄H₂₁N₃O₄

SMILES

CC(C)(C)OC(=O)N1CCCC1C2=NN(C(=C2)C(=O)O)C

InChI

InChI=1S/C14H21N3O4/c1-14(2,3)21-13(20)17-7-5-6-10(17)9-8-11(12(18)19)16(4)15-9/h8,10H,5-7H2,1-4H3,(H,18,19)

InChIKey

RNMHBSMUYCTPBI-UHFFFAOYSA-N

Compound name

1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 295.1532 Da
Monoisotopic Mass: 1.3
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]+	296.160476	169.5
[M+Na]+	318.142418	176.2
[M-H]-	294.145924	171.8
[M+NH4]+	313.187023	183.9
[M+K]+	334.116358	175.0
[M+H-H2O]+	278.150460	162.5
[M+HCOO]-	340.151401	184.8
[M+CH3COO]-	354.167051	198.8
[M+Na-2H]-	316.127866	167.1
[M]+	295.15265142	170.6
[M]-	295.15374858	170.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe