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]+ 218.047956 145.9
[M+Na]+ 240.029898 158.8
[M-H]- 216.033404 148.8
[M+NH4]+ 235.074503 162.5
[M+K]+ 256.003838 152.3
[M+H-H2O]+ 200.037940 131.4
[M+HCOO]- 262.038881 161.1
[M+CH3COO]- 276.054531 157.7
[M+Na-2H]- 238.015346 149.6
[M]+ 217.04013142 143.0
[M]- 217.04122858 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.