CID 919266

374913-86-7

Structural Information

Molecular Formula

C₇H₉ClN₂O₂

SMILES

CC1=C(C(=NN1CC(=O)O)C)Cl

InChI

InChI=1S/C7H9ClN2O2/c1-4-7(8)5(2)10(9-4)3-6(11)12/h3H2,1-2H3,(H,11,12)

InChIKey

PSXIFNAQYKUAOF-UHFFFAOYSA-N

Compound name

2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 10
Patents: 188.03525 Da
Monoisotopic Mass: 1.4
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]+	189.04253	136.0
[M+Na]+	211.02447	147.1
[M-H]-	187.02797	136.4
[M+NH4]+	206.06907	155.6
[M+K]+	226.99841	143.8
[M+H-H2O]+	171.03251	130.6
[M+HCOO]-	233.03345	152.7
[M+CH3COO]-	247.04910	179.5
[M+Na-2H]-	209.00992	138.6
[M]+	188.03470	139.3
[M]-	188.03580	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe