CID 736757

175203-24-4

Structural Information

Molecular Formula
C13H13BrN2O2
SMILES
CC1=C(C(=NN1CC2=CC(=CC=C2)C(=O)O)C)Br
InChI
InChI=1S/C13H13BrN2O2/c1-8-12(14)9(2)16(15-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKey
HSTGVTRSHDNWHK-UHFFFAOYSA-N
Compound name
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

308.01605 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.02333 165.3
[M+Na]+ 331.00527 168.8
[M+NH4]+ 326.04987 168.5
[M+K]+ 346.97921 170.5
[M-H]- 307.00877 165.4
[M+Na-2H]- 328.99072 167.7
[M]+ 308.01550 164.5
[M]- 308.01660 164.5
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

patents stripe