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 160.7
[M+Na]+ 331.00527 173.6
[M-H]- 307.00877 167.2
[M+NH4]+ 326.04987 178.4
[M+K]+ 346.97921 161.6
[M+H-H2O]+ 291.01331 159.6
[M+HCOO]- 353.01425 179.5
[M+CH3COO]- 367.02990 199.7
[M+Na-2H]- 328.99072 163.5
[M]+ 308.01550 181.1
[M]- 308.01660 181.1
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