CID 28948776

1152540-11-8

Structural Information

Molecular Formula
C11H7N3O2
SMILES
C1=CC(=CC=C1C#N)C2=C(C=NN2)C(=O)O
InChI
InChI=1S/C11H7N3O2/c12-5-7-1-3-8(4-2-7)10-9(11(15)16)6-13-14-10/h1-4,6H,(H,13,14)(H,15,16)
InChIKey
LYSHXWMRLXBGKF-UHFFFAOYSA-N
Compound name
5-(4-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]+ 214.06111 148.0
[M+Na]+ 236.04305 158.2
[M-H]- 212.04655 148.6
[M+NH4]+ 231.08765 162.0
[M+K]+ 252.01699 153.0
[M+H-H2O]+ 196.05109 133.3
[M+HCOO]- 258.05203 164.3
[M+CH3COO]- 272.06768 193.1
[M+Na-2H]- 234.02850 150.8
[M]+ 213.05328 140.9
[M]- 213.05438 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.