CID 477596

Pnu-32945

Structural Information

Molecular Formula
C18H15N3
SMILES
CC1=NN(C(=C1CC#N)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C18H15N3/c1-14-17(12-13-19)18(15-8-4-2-5-9-15)21(20-14)16-10-6-3-7-11-16/h2-11H,12H2,1H3
InChIKey
DSWZCGSZXQUWRD-UHFFFAOYSA-N
Compound name
2-(3-methyl-1,5-diphenylpyrazol-4-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

273.1266 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.13388 166.2
[M+Na]+ 296.11582 177.1
[M-H]- 272.11932 171.0
[M+NH4]+ 291.16042 179.3
[M+K]+ 312.08976 169.0
[M+H-H2O]+ 256.12386 149.5
[M+HCOO]- 318.12480 184.5
[M+CH3COO]- 332.14045 176.2
[M+Na-2H]- 294.10127 168.6
[M]+ 273.12605 161.2
[M]- 273.12715 161.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.