CID 2763644

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

Structural Information

Molecular Formula
C11H9ClN2O
SMILES
CN1C(=C(C(=N1)C2=CC=CC=C2)C=O)Cl
InChI
InChI=1S/C11H9ClN2O/c1-14-11(12)9(7-15)10(13-14)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
LIUUTPYWKXCVCS-UHFFFAOYSA-N
Compound name
5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

220.04034 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04762 145.0
[M+Na]+ 243.02956 156.7
[M-H]- 219.03306 149.8
[M+NH4]+ 238.07416 163.8
[M+K]+ 259.00350 151.5
[M+H-H2O]+ 203.03760 137.6
[M+HCOO]- 265.03854 164.2
[M+CH3COO]- 279.05419 186.6
[M+Na-2H]- 241.01501 149.3
[M]+ 220.03979 148.6
[M]- 220.04089 148.6
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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