CID 2782153

4-chloro-1-methyl-1h-pyrazole-3-carbaldehyde

Structural Information

Molecular Formula
C5H5ClN2O
SMILES
CN1C=C(C(=N1)C=O)Cl
InChI
InChI=1S/C5H5ClN2O/c1-8-2-4(6)5(3-9)7-8/h2-3H,1H3
InChIKey
MLGDASSMRFJUMZ-UHFFFAOYSA-N
Compound name
4-chloro-1-methylpyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

144.00903 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.01631 123.7
[M+Na]+ 166.99825 135.6
[M-H]- 143.00175 125.3
[M+NH4]+ 162.04285 145.6
[M+K]+ 182.97219 132.8
[M+H-H2O]+ 127.00629 118.0
[M+HCOO]- 189.00723 143.4
[M+CH3COO]- 203.02288 172.0
[M+Na-2H]- 164.98370 129.7
[M]+ 144.00848 127.0
[M]- 144.00958 127.0
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

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