CID 673688

4-chloro-3,5-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C5H7ClN2
SMILES
CC1=C(C(=NN1)C)Cl
InChI
InChI=1S/C5H7ClN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
InChIKey
JGTUBTJLRQIMAB-UHFFFAOYSA-N
Compound name
4-chloro-3,5-dimethyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

333
Patents

130.02977 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.03705 122.3
[M+Na]+ 153.01899 135.6
[M+NH4]+ 148.06359 131.1
[M+K]+ 168.99293 131.0
[M-H]- 129.02249 122.7
[M+Na-2H]- 151.00444 128.3
[M]+ 130.02922 124.5
[M]- 130.03032 124.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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