CID 39239788

5-(2,5-dimethylphenyl)-1h-pyrazole-3-carbonitrile

Structural Information

Molecular Formula
C12H11N3
SMILES
CC1=CC(=C(C=C1)C)C2=CC(=NN2)C#N
InChI
InChI=1S/C12H11N3/c1-8-3-4-9(2)11(5-8)12-6-10(7-13)14-15-12/h3-6H,1-2H3,(H,14,15)
InChIKey
VPSGNHMGENHRJW-UHFFFAOYSA-N
Compound name
5-(2,5-dimethylphenyl)-1H-pyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.09529 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.102566 144.2
[M+Na]+ 220.084508 155.7
[M-H]- 196.088014 146.2
[M+NH4]+ 215.129113 160.2
[M+K]+ 236.058448 150.0
[M+H-H2O]+ 180.092550 129.7
[M+HCOO]- 242.093491 162.1
[M+CH3COO]- 256.109141 155.5
[M+Na-2H]- 218.069956 147.6
[M]+ 197.09474142 138.3
[M]- 197.09583858 138.3
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.