CID 13321002

93764-68-2

Structural Information

Molecular Formula
C12H9N3O2
SMILES
CN1C(=C(C(=N1)C2=CC=CC=C2)C#N)C(=O)O
InChI
InChI=1S/C12H9N3O2/c1-15-11(12(16)17)9(7-13)10(14-15)8-5-3-2-4-6-8/h2-6H,1H3,(H,16,17)
InChIKey
AWJSEOHRHWYFKP-UHFFFAOYSA-N
Compound name
4-cyano-2-methyl-5-phenylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.06947 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07675 150.3
[M+Na]+ 250.05869 161.3
[M-H]- 226.06219 152.4
[M+NH4]+ 245.10329 164.8
[M+K]+ 266.03263 156.7
[M+H-H2O]+ 210.06673 135.5
[M+HCOO]- 272.06767 167.7
[M+CH3COO]- 286.08332 199.0
[M+Na-2H]- 248.04414 152.5
[M]+ 227.06892 145.6
[M]- 227.07002 145.6
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.