CID 14049145

5-chloro-1-methyl-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C5H4ClN3
SMILES
CN1C(=C(C=N1)C#N)Cl
InChI
InChI=1S/C5H4ClN3/c1-9-5(6)4(2-7)3-8-9/h3H,1H3
InChIKey
ALYKYQFBPPPPMI-UHFFFAOYSA-N
Compound name
5-chloro-1-methylpyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

141.00937 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.01665 122.7
[M+Na]+ 163.99859 135.5
[M-H]- 140.00209 123.5
[M+NH4]+ 159.04319 142.2
[M+K]+ 179.97253 132.2
[M+H-H2O]+ 124.00663 109.7
[M+HCOO]- 186.00757 138.5
[M+CH3COO]- 200.02322 185.3
[M+Na-2H]- 161.98404 128.4
[M]+ 141.00882 119.7
[M]- 141.00992 119.7
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

patents stripe