CID 63991130

5-(3-cyanophenyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H7N3O2
SMILES
C1=CC(=CC(=C1)C2=C(C=NN2)C(=O)O)C#N
InChI
InChI=1S/C11H7N3O2/c12-5-7-2-1-3-8(4-7)10-9(11(15)16)6-13-14-10/h1-4,6H,(H,13,14)(H,15,16)
InChIKey
CXZRWTJDPNRURD-UHFFFAOYSA-N
Compound name
5-(3-cyanophenyl)-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.05383 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.061106 148.0
[M+Na]+ 236.043048 158.2
[M-H]- 212.046554 148.6
[M+NH4]+ 231.087653 162.0
[M+K]+ 252.016988 153.0
[M+H-H2O]+ 196.051090 133.3
[M+HCOO]- 258.052031 164.3
[M+CH3COO]- 272.067681 193.1
[M+Na-2H]- 234.028496 150.8
[M]+ 213.05328142 140.9
[M]- 213.05437858 140.9
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.