CID 661034

3-[(4-bromo-1h-pyrazol-1-yl)methyl]benzoic acid

Structural Information

Molecular Formula
C11H9BrN2O2
SMILES
C1=CC(=CC(=C1)C(=O)O)CN2C=C(C=N2)Br
InChI
InChI=1S/C11H9BrN2O2/c12-10-5-13-14(7-10)6-8-2-1-3-9(4-8)11(15)16/h1-5,7H,6H2,(H,15,16)
InChIKey
FLRLBZZSTIBJFM-UHFFFAOYSA-N
Compound name
3-[(4-bromopyrazol-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

279.98474 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.99202 152.4
[M+Na]+ 302.97396 164.4
[M-H]- 278.97746 158.4
[M+NH4]+ 298.01856 170.6
[M+K]+ 318.94790 152.9
[M+H-H2O]+ 262.98200 151.2
[M+HCOO]- 324.98294 171.8
[M+CH3COO]- 338.99859 191.9
[M+Na-2H]- 300.95941 157.5
[M]+ 279.98419 171.3
[M]- 279.98529 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

literature stripe

Patent stripe

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