CID 613027

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

Structural Information

Molecular Formula
C11H9ClN2O
SMILES
CC1=NN(C(=C1C=O)Cl)C2=CC=CC=C2
InChI
InChI=1S/C11H9ClN2O/c1-8-10(7-15)11(12)14(13-8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey
DKZPJLZXLKAMDO-UHFFFAOYSA-N
Compound name
5-chloro-3-methyl-1-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

187
Patents

220.04034 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.047616 145.0
[M+Na]+ 243.029558 156.7
[M-H]- 219.033064 149.8
[M+NH4]+ 238.074163 163.8
[M+K]+ 259.003498 151.5
[M+H-H2O]+ 203.037600 137.6
[M+HCOO]- 265.038541 164.2
[M+CH3COO]- 279.054191 186.6
[M+Na-2H]- 241.015006 149.3
[M]+ 220.03979142 148.6
[M]- 220.04088858 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

patents stripe