CID 722518

345637-69-6

Structural Information

Molecular Formula

C₇H₉N₃O₄

SMILES

CC1=C(C(=NN1CC(=O)O)C)[N+](=O)[O-]

InChI

InChI=1S/C7H9N3O4/c1-4-7(10(13)14)5(2)9(8-4)3-6(11)12/h3H2,1-2H3,(H,11,12)

InChIKey

BFNTYPOJGJVSTK-UHFFFAOYSA-N

Compound name

2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 4
Patents: 199.05931 Da
Monoisotopic Mass: 0.6
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]+	200.06659	139.4
[M+Na]+	222.04853	150.0
[M+NH4]+	217.09313	144.7
[M+K]+	238.02247	151.5
[M-H]-	198.05203	138.7
[M+Na-2H]-	220.03398	141.9
[M]+	199.05876	140.1
[M]-	199.05986	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe