CID 60136564

1328640-52-3

Structural Information

Molecular Formula

C₈H₁₁BrN₂O₂

SMILES

CC(C)N1C(=C(C=N1)Br)CC(=O)O

InChI

InChI=1S/C8H11BrN2O2/c1-5(2)11-7(3-8(12)13)6(9)4-10-11/h4-5H,3H2,1-2H3,(H,12,13)

InChIKey

HFBIBQDZYTVIPR-UHFFFAOYSA-N

Compound name

2-(4-bromo-1-propan-2-ylpyrazol-5-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 246.0004 Da
Monoisotopic Mass: 1.1
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]+	247.007676	145.5
[M+Na]+	268.989618	157.6
[M-H]-	244.993124	148.6
[M+NH4]+	264.034223	165.4
[M+K]+	284.963558	147.2
[M+H-H2O]+	228.997660	144.9
[M+HCOO]-	290.998601	163.5
[M+CH3COO]-	305.014251	188.4
[M+Na-2H]-	266.975066	148.8
[M]+	245.99985142	165.0
[M]-	246.00094858	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.