CID 75480775

2-(5-chloro-1,3-dimethyl-1h-pyrazol-4-yl)acetonitrile

Structural Information

Molecular Formula
C7H8ClN3
SMILES
CC1=NN(C(=C1CC#N)Cl)C
InChI
InChI=1S/C7H8ClN3/c1-5-6(3-4-9)7(8)11(2)10-5/h3H2,1-2H3
InChIKey
YFBJZYXHGQPZRZ-UHFFFAOYSA-N
Compound name
2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.04068 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.04796 130.4
[M+Na]+ 192.02990 143.2
[M-H]- 168.03340 131.2
[M+NH4]+ 187.07450 149.2
[M+K]+ 208.00384 139.5
[M+H-H2O]+ 152.03794 117.5
[M+HCOO]- 214.03888 145.6
[M+CH3COO]- 228.05453 191.7
[M+Na-2H]- 190.01535 134.5
[M]+ 169.04013 128.4
[M]- 169.04123 128.4
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.