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 172.0
[M+Na]+ 343.00527 174.4
[M+NH4]+ 338.04987 175.8
[M+K]+ 358.97921 177.5
[M-H]- 319.00877 172.1
[M+Na-2H]- 340.99072 172.7
[M]+ 320.01550 171.0
[M]- 320.01660 171.0
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.