CID 63333802

1406116-53-7

Structural Information

Molecular Formula
C14H13BrN2O2
SMILES
CC1=C(C=C(C=C1)N2C3=C(CCC3)C(=N2)C(=O)O)Br
InChI
InChI=1S/C14H13BrN2O2/c1-8-5-6-9(7-11(8)15)17-12-4-2-3-10(12)13(16-17)14(18)19/h5-7H,2-4H2,1H3,(H,18,19)
InChIKey
SZWNBDYCJGQDNR-UHFFFAOYSA-N
Compound name
1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.01605 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.023326 168.1
[M+Na]+ 343.005268 180.7
[M-H]- 319.008774 175.5
[M+NH4]+ 338.049873 187.8
[M+K]+ 358.979208 169.2
[M+H-H2O]+ 303.013310 167.8
[M+HCOO]- 365.014251 185.8
[M+CH3COO]- 379.029901 181.8
[M+Na-2H]- 340.990716 169.3
[M]+ 320.01550142 187.1
[M]- 320.01659858 187.1
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

No patent data available for this compound.