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]+ 170.047956 130.4
[M+Na]+ 192.029898 143.2
[M-H]- 168.033404 131.2
[M+NH4]+ 187.074503 149.2
[M+K]+ 208.003838 139.5
[M+H-H2O]+ 152.037940 117.5
[M+HCOO]- 214.038881 145.6
[M+CH3COO]- 228.054531 191.7
[M+Na-2H]- 190.015346 134.5
[M]+ 169.04013142 128.4
[M]- 169.04122858 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.