CID 459442

4-(3-amino-5-oxo-4h-pyrazol-1-yl)benzonitrile

Structural Information

Molecular Formula
C10H8N4O
SMILES
C1C(=NN(C1=O)C2=CC=C(C=C2)C#N)N
InChI
InChI=1S/C10H8N4O/c11-6-7-1-3-8(4-2-7)14-10(15)5-9(12)13-14/h1-4H,5H2,(H2,12,13)
InChIKey
BKBZUUDPLMASIO-UHFFFAOYSA-N
Compound name
4-(3-amino-5-oxo-4H-pyrazol-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

200.06981 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.07709 143.3
[M+Na]+ 223.05903 154.0
[M-H]- 199.06253 145.9
[M+NH4]+ 218.10363 158.9
[M+K]+ 239.03297 149.6
[M+H-H2O]+ 183.06707 128.2
[M+HCOO]- 245.06801 162.4
[M+CH3COO]- 259.08366 197.5
[M+Na-2H]- 221.04448 146.5
[M]+ 200.06926 136.1
[M]- 200.07036 136.1
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