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]+ 198.066186 143.0
[M+Na]+ 220.048128 154.1
[M-H]- 196.051634 144.7
[M+NH4]+ 215.092733 158.5
[M+K]+ 236.022068 148.6
[M+H-H2O]+ 180.056170 128.2
[M+HCOO]- 242.057111 161.5
[M+CH3COO]- 256.072761 154.2
[M+Na-2H]- 218.033576 147.4
[M]+ 197.05836142 137.0
[M]- 197.05945858 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.