CID 129940468

2-(3-(3-bromophenyl)-1h-pyrazol-1-yl)acetic acid

Structural Information

Molecular Formula
C11H9BrN2O2
SMILES
C1=CC(=CC(=C1)Br)C2=NN(C=C2)CC(=O)O
InChI
InChI=1S/C11H9BrN2O2/c12-9-3-1-2-8(6-9)10-4-5-14(13-10)7-11(15)16/h1-6H,7H2,(H,15,16)
InChIKey
HHVMBDQYUOZJLP-UHFFFAOYSA-N
Compound name
2-[3-(3-bromophenyl)pyrazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.98474 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.992016 152.4
[M+Na]+ 302.973958 164.4
[M-H]- 278.977464 158.4
[M+NH4]+ 298.018563 170.6
[M+K]+ 318.947898 152.9
[M+H-H2O]+ 262.982000 151.2
[M+HCOO]- 324.982941 171.8
[M+CH3COO]- 338.998591 191.9
[M+Na-2H]- 300.959406 157.5
[M]+ 279.98419142 171.3
[M]- 279.98528858 171.3
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.