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[c]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]+ 321.02333 168.1
[M+Na]+ 343.00527 180.7
[M-H]- 319.00877 175.5
[M+NH4]+ 338.04987 187.8
[M+K]+ 358.97921 169.2
[M+H-H2O]+ 303.01331 167.8
[M+HCOO]- 365.01425 185.8
[M+CH3COO]- 379.02990 181.8
[M+Na-2H]- 340.99072 169.3
[M]+ 320.01550 187.1
[M]- 320.01660 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.