CID 63990543

3-(4-formyl-1h-pyrazol-3-yl)benzonitrile

Structural Information

Molecular Formula
C11H7N3O
SMILES
C1=CC(=CC(=C1)C2=C(C=NN2)C=O)C#N
InChI
InChI=1S/C11H7N3O/c12-5-8-2-1-3-9(4-8)11-10(7-15)6-13-14-11/h1-4,6-7H,(H,13,14)
InChIKey
VHYPPVUIHSBMOG-UHFFFAOYSA-N
Compound name
3-(4-formyl-1H-pyrazol-5-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.05891 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.06619 143.0
[M+Na]+ 220.04813 154.1
[M-H]- 196.05163 144.7
[M+NH4]+ 215.09273 158.5
[M+K]+ 236.02207 148.6
[M+H-H2O]+ 180.05617 128.2
[M+HCOO]- 242.05711 161.5
[M+CH3COO]- 256.07276 154.2
[M+Na-2H]- 218.03358 147.4
[M]+ 197.05836 137.0
[M]- 197.05946 137.0
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.