CID 3833115

5-(1h-indol-3-yl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H9N3O2
SMILES
C1=CC=C2C(=C1)C(=CN2)C3=NNC(=C3)C(=O)O
InChI
InChI=1S/C12H9N3O2/c16-12(17)11-5-10(14-15-11)8-6-13-9-4-2-1-3-7(8)9/h1-6,13H,(H,14,15)(H,16,17)
InChIKey
LWCOJZLPIRKQIZ-UHFFFAOYSA-N
Compound name
3-(1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

227.06947 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.076746 147.7
[M+Na]+ 250.058688 157.7
[M-H]- 226.062194 149.0
[M+NH4]+ 245.103293 164.2
[M+K]+ 266.032628 152.1
[M+H-H2O]+ 210.066730 140.3
[M+HCOO]- 272.067671 166.8
[M+CH3COO]- 286.083321 159.6
[M+Na-2H]- 248.044136 151.3
[M]+ 227.06892142 146.4
[M]- 227.07001858 146.4
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