CID 585637

387344-96-9

Structural Information

Molecular Formula
C11H9BrN2O2
SMILES
C1=CC(=CC=C1CN2C=C(C=N2)Br)C(=O)O
InChI
InChI=1S/C11H9BrN2O2/c12-10-5-13-14(7-10)6-8-1-3-9(4-2-8)11(15)16/h1-5,7H,6H2,(H,15,16)
InChIKey
XEVVSARAJARMBB-UHFFFAOYSA-N
Compound name
4-[(4-bromopyrazol-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.