CID 66020964

4-(5-chloro-3-methyl-1h-pyrazol-1-yl)benzonitrile

Structural Information

Molecular Formula
C11H8ClN3
SMILES
CC1=NN(C(=C1)Cl)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C11H8ClN3/c1-8-6-11(12)15(14-8)10-4-2-9(7-13)3-5-10/h2-6H,1H3
InChIKey
TWJYQPGOHHDPKU-UHFFFAOYSA-N
Compound name
4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.04068 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.04796 145.9
[M+Na]+ 240.02990 158.8
[M-H]- 216.03340 148.8
[M+NH4]+ 235.07450 162.5
[M+K]+ 256.00384 152.3
[M+H-H2O]+ 200.03794 131.4
[M+HCOO]- 262.03888 161.1
[M+CH3COO]- 276.05453 157.7
[M+Na-2H]- 238.01535 149.6
[M]+ 217.04013 143.0
[M]- 217.04123 143.0
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.