CID 91654356

1-(3-cyanophenyl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C11H7N3O2
SMILES
C1=CC(=CC(=C1)N2C=CC(=N2)C(=O)O)C#N
InChI
InChI=1S/C11H7N3O2/c12-7-8-2-1-3-9(6-8)14-5-4-10(13-14)11(15)16/h1-6H,(H,15,16)
InChIKey
SHKJTABSOWWZDU-UHFFFAOYSA-N
Compound name
1-(3-cyanophenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

213.05383 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.06111 146.5
[M+Na]+ 236.04305 157.0
[M-H]- 212.04655 148.3
[M+NH4]+ 231.08765 161.2
[M+K]+ 252.01699 152.6
[M+H-H2O]+ 196.05109 131.5
[M+HCOO]- 258.05203 164.2
[M+CH3COO]- 272.06768 195.3
[M+Na-2H]- 234.02850 149.7
[M]+ 213.05328 141.1
[M]- 213.05438 141.1
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

patents stripe