CID 16227382

1-phenyl-1h,4h,5h,6h-cyclopenta[c]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C13H12N2O2
SMILES
C1CC2=C(C1)N(N=C2C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C13H12N2O2/c16-13(17)12-10-7-4-8-11(10)15(14-12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,17)
InChIKey
GLJYJHLGZYJNJK-UHFFFAOYSA-N
Compound name
1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

228.08987 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.097146 150.0
[M+Na]+ 251.079088 158.4
[M-H]- 227.082594 154.4
[M+NH4]+ 246.123693 169.1
[M+K]+ 267.053028 154.8
[M+H-H2O]+ 211.087130 142.7
[M+HCOO]- 273.088071 170.2
[M+CH3COO]- 287.103721 162.5
[M+Na-2H]- 249.064536 152.1
[M]+ 228.08932142 149.3
[M]- 228.09041858 149.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe