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]+ 198.10257 144.2
[M+Na]+ 220.08451 155.7
[M-H]- 196.08801 146.2
[M+NH4]+ 215.12911 160.2
[M+K]+ 236.05845 150.0
[M+H-H2O]+ 180.09255 129.7
[M+HCOO]- 242.09349 162.1
[M+CH3COO]- 256.10914 155.5
[M+Na-2H]- 218.06996 147.6
[M]+ 197.09474 138.3
[M]- 197.09584 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.