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-2-propan-2-ylpyrazol-3-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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.00768 150.0
[M+Na]+ 268.98962 150.9
[M+NH4]+ 264.03422 152.6
[M+K]+ 284.96356 154.3
[M-H]- 244.99312 147.3
[M+Na-2H]- 266.97507 150.0
[M]+ 245.99985 147.8
[M]- 246.00095 147.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.