CID 872869

St50995738

Structural Information

Molecular Formula
C11H9ClN2O2
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)Cl)C=O
InChI
InChI=1S/C11H9ClN2O2/c1-7-10(6-15)11(16)14(13-7)9-4-2-8(12)3-5-9/h2-6,13H,1H3
InChIKey
FGRBYGVYISHUBC-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

236.03525 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04253 147.8
[M+Na]+ 259.02447 160.0
[M-H]- 235.02797 151.6
[M+NH4]+ 254.06907 165.4
[M+K]+ 274.99841 154.0
[M+H-H2O]+ 219.03251 141.0
[M+HCOO]- 281.03345 165.8
[M+CH3COO]- 295.04910 186.6
[M+Na-2H]- 257.00992 150.9
[M]+ 236.03470 150.6
[M]- 236.03580 150.6
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